Overview and details of the sessions of this conference. Please select a date or location to show only sessions at that day or location. Please select a single session for detailed view (with abstracts and downloads if available).
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Session Overview |
Date: Sunday, 15/Aug/2021 | |
9:00am - 9:50am | KN-1: Quantum Crystallography: Past, Present, and Future Location: Terrace 2A Session Chair: Krzysztof Wozniak Dylan Jayatilaka |
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ID: 1558
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Plenary and keynote Invited lecture to session Keywords: Quantum Crystallography, QCr, Hirshfeld Atom Refinement, HAR Quantum crystallography: past, present, and future School of Molecular Sciences, The University of Western Australia 35 Stirling Highway, Crawley 6009 , Perth,Western Australia |
9:00am - 9:50am | KN-2: The symbiosis of cryo-EM and X-ray crystallography in structure determination of large macromolecular systems Location: Terrace 2B Session Chair: Marcin Nowotny Holger Stark |
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ID: 1643
/ KN-2: 1
Plenary and keynote Invited lecture to session Keywords: cryo-EM, atomic resolution, aberration correction, monochromator Atomic resolution structure determination by cryo-EM – where are the limits? Max-Planck-Institute for biophysical chemistry, Goettingen, Germany |
9:00am - 9:50am | KN-3: High Pressure Crystallography Unlimited Location: Club A Session Chair: Arthur Haozhe Liu Leonid Dubrovinsky |
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9:50am - 10:20am | Morning break 1: Exhibition, posters, coffee/tea Location: Exhibition and poster area |
10:20am - 12:45pm | MS-1: Structural bioinformatics Location: Club B Session Chair: Janusz Marek Bujnicki Session Chair: Jiri Cerny Invited: Zhichao Miao (UK) |
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10:20am - 10:25am
ID: 1728 / MS-1: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 580 / MS-1: 2 Bursary application Invited lecture to session MS: Structural bioinformatics, Structural bioinformatics Keywords: RNA, structure prediction, RNA-Puzzles, Assessment, viral RNA RNA-Puzzles - the evaluation and automation of RNA 3D structure prediction 1Translational Research Institute of Brain and Brain-Like Intelligence and Department of Anesthesiology, Shanghai Fourth People's Hospital Affiliated to Tongji University School of Medicine, Shanghai 200081, China; 2Newcastle Fibrosis Research Group, Institute of Cellular Medicine, Faculty of Medical Sciences, Newcastle University, Newcastle upon Tyne, UK; 3European Molecular Biology Laboratory, European Bioinformatics Institute (EMBL-EBI), Wellcome Genome Campus, Cambridge CB10 1SD, UK Bibliography
Zhichao Miao, Pablo Moreno, Ni Huang, Irene Papatheodorou, Alvis Brazma, Sarah A Teichmann. Putative cell type discovery from single-cell gene expression data. Nature Methods (in press) Magnus, M., Antczak, M., Zok, T., Wiedemann, J., Lukasiak, P., Cao, Y., Bujnicki, J. M., Westhof, E., Szachniuk, M. & Miao, Z. RNA-Puzzles toolkit: a computational resource of RNA 3D structure benchmark datasets, structure manipulation, and evaluation tools. Nucleic Acids Res. 48, 576–588 (2020). (corresponding author) Popescu, Dorin-Mirel, Rachel A. Botting, Emily Stephenson, Kile Green, Simone Webb, Laura Jardine, Emily F. Calderbank, et al. 2019. “Decoding Human Fetal Liver Haematopoiesis.” Nature 574 (7778): 365–71. Polański, Krzysztof, Jong-Eun Park, Matthew D. Young, Zhichao Miao, Kerstin B. Meyer, and Sarah A. Teichmann. 2019. “BBKNN: Fast Batch Alignment of Single Cell Transcriptomes.” Bioinformatics , August. https://doi.org/10.1093/bioinformatics/btz625. Lei Li1^, Shuang Chen^, Zhichao Miao^, et al. (2019) AbRSA: A robust tool for antibody numbering. Protein Science doi:10.1002/pro.3633 (equal contribution) Raphael Carapito, Anne Molitor, Tony Prud’homme, Zhichao Miao, et al. (2019) Exome sequencing identifies a novel missense variant in CTSC causing non-syndromic aggressive periodontitis. Journal of Human Genetics 64, 689–694 Kedar Nath Natarajan^, Zhichao Miao^, Miaomiao Jiang^, et al. (2019) Comparative analysis of library and sequencing platforms for single-cell RNA-seq methods. Genome Biology 20:70, (equal contribution) https://doi.org/10.1186/s13059-019-1676-5 Maren Buttner^, Zhichao Miao^, Alexander Wolf, Sarah A Teichmann, Fabian J Theis (2019) A test metric for assessing single-cell RNA-seq batch correction. Nature Methods 16:43–49 https://doi.org/10.1038/s41592-018-0254-1 (equal contribution) Interviewed by the-scientist magazine (https://www.the-scientist.com/the-literature/computational-tools-sort-signal-from-noise-65782) Jhuma Pramanik, Xi Chen, Gozde Kar, Tomas Gomes, Johan Henriksson, Zhichao Miao, Kedar Natarajan, Andrew N. J. McKenzie, Bidesh Mahata, Sarah A. Teichmann (2018) The IRE1a-XBP1 pathway promotes T helper cell differentiation by resolving secretory stress and accelerating proliferation Genome Medicine. 10:76 Cao Y, Dai W and Miao Z (2018) Evaluation of protein-ligand docking by Cyscore. Computational Drug Discovery and Design, Methods Mol Biol, published by Springer. ISBN 978-1-4939-7755-0 doi: 10.1007/978-1-4939-7756-7 Carapito R, Konantz M, Paillard C, Miao Z, et. al. (2017) Mutations in signal recognition particle SRP54 cause syndromic neutropenia with Shwachman-Diamond-like features. J Clin Invenst. 1;127(11):4090-4103 •Recommended in F1000Prime Miao Z*, Westhof E* (2017) RNA structure: Advances and assessment of 3D structure prediction. Annu Rev Biophys. 46:483-503. (corresponding author) •Recommended in F1000Prime Miao Z*, et. al (2017) RNA-Puzzles Round III: 3D RNA structure prediction of five riboswitches and one ribozyme. RNA, doi:10.1261/rna.060368.116. (corresponding author) •Recommended in F1000Prime as being of special significance in its field. Miao Z*, Cao Y (2016) Quantifying side-chain conformational variations in protein structure. Scientific Reports, 6, 37024; doi: 10.1038/srep37024. (corresponding author) Liu J^, Miao Z^, Li L, Xiao Z, Cao Y (2016) DRSP: a structural database for single residue substitutions in PDB. Progress in Biochemistry and Biophysics, 43(8): 810-816. (equal contribution) Miao Z*, Westhof E (2016) RBscore&NBench: a high-level web server for nucleic acid binding residues prediction with a large-scale benchmarking database. Nucleic Acids Res, 44(W1): W562-7. (corresponding author) Miao Z, Westhof E (2015) A large-scale assessment of nucleic acids binding site prediction programs. Plos Comp Biol, 11(12): e1004639. doi: 10.1371/journal.pcbi.1004639. Miao Z, Westhof E (2015) Prediction of nucleic acid binding probability in proteins: a neighboring residue network based score. Nucleic Acids Res, 43(11):5340-51. Miao Z, Adamiak RW, Blanchet MF …, Westhof E (2015) RNA-Puzzles Round II: assessment of RNA structure prediction programs applied to three large RNA structures. RNA, 21(6):1066-84. 10:55am - 11:25am
ID: 713 / MS-1: 3 Biological and macromolecular crystallography Oral/poster MS: Structural bioinformatics Keywords: nucleic acid structure, DNA structure, RNA structure, dinucleotide conformational class, CANA A nucleic acid structural alphabet and conformational analyses at dnatco.datmos.org Institute of Biotechnology of the Czech Academy of Sciences, Vestec, Czech Republic 11:25am - 11:45am
ID: 208 / MS-1: 4 Bursary application Oral/poster MS: Structural bioinformatics Special sessions: Introduction to machine learning Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: Molecular replacement, X-ray crystallography, Residue contact predictions, Model validation Applications of residue contact predictions in structural biology. 1University of Liverpool, Liverpool, United Kingdom; 2Life Science, Diamond Light Source, Harwell Science and Innovation Campus, Didcot, Oxfordshire, United Kingdom; 3STFC, Rutherford Appleton Laboratory, Harwell Oxford, United Kingdom Bibliography
Sánchez Rodríguez, F. et al. ConPlot: web-based application for the visualization of protein contact maps integrated with other data, Bioinformatics (2021) https://doi.org/10.1093/bioinformatics/btab049 Sánchez Rodríguez, F. et al. Helical ensembles outperform ideal helices in molecular replacement. Acta Cryst (2020). D76, 962-970 https://doi.org/10.1107/S205979832001133X Mesdaghi S. et al. In silico prediction of structure and function for a large family of transmembrane proteins that includes human Tmem41b. F1000Research (2021). 9:1395 https://doi.org/10.12688/f1000research.27676.2 Smetana, O. et al. High levels of auxin signalling define the stem-cell organizer of the vascular cambium. Nature 565, 485–489 (2019). doi:10.1038/s41586-018-0837-0 11:45am - 12:05pm
ID: 1285 / MS-1: 5 Biological and macromolecular crystallography Oral/poster MS: Structural bioinformatics, Integrative structural biology: The next 50 years of the Protein Data Bank, Solution scattering and combined techniques for biological systems, including component dynamics system, Structural bioinformatics Keywords: bioSAXS, bioSANS, normal mode analysis, protein docking, integrative structural bioinformatics Pepsi-SAXS/SANS - small-angle scattering-guided tools for integrative structural bioinformatics 1CNRS, Grenoble, France; 2ILL, Grenoble, France 12:05pm - 12:25pm
ID: 700 / MS-1: 6 Biological and macromolecular crystallography Oral/poster MS: Validation of cryoEM structures and maps, Structural bioinformatics Keywords: Structural biolog, structural dynamics, macromolecular disorder Refactoring the B-factor: intuitively extracting structural dynamics from macromolecular disorder 1Free University of Amsterdam, Amsterdam, The Netherlands; 2Utrecht University, Utrecht, The Netherlands 12:25pm - 12:45pm
ID: 668 / MS-1: 7 Theory, computation, modelling, data, standards Oral/poster MS: Structural bioinformatics Keywords: RNA, RNA-protein, modeling, crystallography, cryo-EM Computational modeling of RNA 3D structures and RNA-protein complexes, with the use of experimental data International Institute of Molecular and Cell Biology in Warsaw, Warsaw, Poland |
10:20am - 12:45pm | MS-2: Validation of cryoEM structures and maps Location: Club A Session Chair: Jose-Maria Carazo Session Chair: Elena Orlova Invited: Florence Tama (Japan), Pavel Afonine (USA), G. Kleywegt (Germany) |
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10:20am - 10:50am
ID: 126 / MS-2: 1 All topics Invited lecture to session MS: Validation of cryoEM structures and maps Keywords: hydrogen bond, Phenix, crystallography, cryo-EM, validation Protein hydrogen bond parameters as a new validation tool 1Lawrence Berkeley National Laboratory, Berkeley, United States of America; 2International Center for Quantum and Molecular Structures, Shanghai University, Shanghai 200444, People's Republic of China; 3Bioscience Division, Los Alamos National Laboratory, Mail Stop M888, Los Alamos, NM 87545, USA; 4New Mexico Consortium, Los Alamos, NM 87544, USA; 5Department of Bioengineering, University of California Berkeley, Berkeley, CA 94720, USA 10:50am - 11:20am
ID: 1234 / MS-2: 2 Biological and macromolecular crystallography Invited lecture to session MS: Validation of cryoEM structures and maps Keywords: cryo-EM, flexible fitting, dynamics, biomolecules Integrative modeling to characterize structure and dynamics of biomolecules Nagoya University & RIKEN, Nagoya, Japan 11:20am - 11:50am
ID: 385 / MS-2: 3 All topics Invited lecture to session MS: Validation of cryoEM structures and maps Keywords: Validation Community recommendations on validating cryo-EM models and data EMBL EBI, Cambridge, United Kingdom 11:50am - 12:05pm
ID: 1256 / MS-2: 4 Biological and macromolecular crystallography Oral/poster MS: Validation of cryoEM structures and maps, CryoEM for macromolecules - from single particles to microcrystals Posters only: General (if it does not fit to any specific topics nor areas) Keywords: EMDA, cryo-EM, correlation, likelihood, signal Cryo-EM Validation Metrics in EMDA MRC Laboratory of Molecular Biology, Francis Crick Avenue, Cambridge, Biomedical Campus, Cambridge, CB2 0QH, UK 12:05pm - 12:20pm
ID: 1095 / MS-2: 5 All topics Oral/poster MS: Validation of cryoEM structures and maps Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics) Keywords: CryoEM, map-to-model validation, local resolution FSC-Q: A method for quality analysis of cryoEM-derived models CNB-CSIC, Madrid, Spain 12:20pm - 12:35pm
ID: 1294 / MS-2: 6 Biological and macromolecular crystallography Oral/poster MS: Validation of cryoEM structures and maps Keywords: CryoEM, Validation, Structural Biology, Challenges, Data Archiving Outcomes from EMDataResource model challenges 1Rutgers University, NJ, USA; 2University of California Davis, CA, USA; 3Stanford University/SLAC, Stanford, CA, USA 12:35pm - 12:50pm
ID: 1174 / MS-2: 7 All topics Oral/poster MS: Validation of cryoEM structures and maps Keywords: cryo-EM, model, structure, Q-scores, resolution Quantifiying resolvability of atomic features in cryo-EM maps using Q-scores 1Stanford University; 2Stanford University, SLAC National Accelerator Laboratory; 3Stanford University, SLAC National Accelerator Laboratory |
10:20am - 12:45pm | MS-3: Crystallographic approaches for designing new framework materials (including post-synthetic modification) Location: 223-4 Session Chair: Yue-Biao Zhang Session Chair: Sergei Alexandrovich Sapchenko |
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10:20am - 10:25am
ID: 1733 / MS-3: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 1039 / MS-3: 2 All topics Oral/poster MS: Crystallographic approaches for designing new framework materials (including post-synthetic modification) Keywords: structure determination from X-ray powder diffraction, synchrotron radiation, negative thermal expansion, coherent intergrowth, microstructure From positive to colossal negative thermal expansion in a novel family of bimetallic imidazolates 1MFF, Charles University, Prague, Czech Republic; 2DQMP, University of Geneva, Geneva, Switzerland; 3ICMN, Université catholique de Louvain, Louvain-la-Neuve, Belgium; 4Ruđer Bošković Institute, Zagreb, Croatia 10:55am - 11:25am
ID: 394 / MS-3: 3 Bursary application Oral/poster MS: Crystallographic approaches for designing new framework materials (including post-synthetic modification), Porous framework materials for gas adsorption/separation, Non-covalent interactions in crystal engineering Keywords: porosity, halogen bonding, liquid-assisted grinding Solvent-dependent phases and phase transformations of a family of 2D halogen-bonded networks The University of Sheffield, Sheffield, United Kingdom Bibliography
[1] R. Taylor, P. A. Wood, Chem. Rev., 2019, 119, 9427-9477. [2] N.B. McKeown, J. Mater. Chem., 2010, 20, 10588-10597. [3] B. K. Saha, R. K. R. Jetti, L. S. Reddy, S. Aitipamula and A. Nangia, Cryst. Growth Des., 2005, 5, 887–899. 11:25am - 11:45am
ID: 1237 / MS-3: 4 Chemical crystallography, crystal structures Oral/poster MS: Crystallographic approaches for designing new framework materials (including post-synthetic modification) Keywords: HOF, hydrogen-bonded organic frameworks, organic frameworks, supramolecular interactions, porous architecture Structural features of the formation of Hydrogen bonded Organic Frameworks 1Centre for Structural Science, Research Centre for Natural Sciences; 2Centre for Structural Science and Institute of Materials and Environmental Chemistry, Research Centre for Natural Sciences; 3Institute of Organic Chemistry, Research Centre for Natural Sciences; 4Centre for Structural Science and Institute of Organic Chemistry, Research Centre for Natural Sciences, Budapest, Hungary 11:45am - 12:05pm
ID: 529 / MS-3: 5 Bursary application Oral/poster MS: Crystallographic approaches for designing new framework materials (including post-synthetic modification), Crystallization mechanisms of small molecule systems Keywords: chirality, ferroelectricity Preferences of Chirality and Polarity in Triglycine sulfate Crystals 1School of Advance Science and Engineering, Waseda University, Tokyo, Japan; 2Faculty of Engineering, University of Toyama, Toyama, Japan; 3Research Center for Ubiquitous MEMS and Micro Engineering, National Institute of Advanced Industrial Science and Technology (AIST), Ibaraki, Japan; 4Department of Applied Chemistry, School of Engineering, The University of Tokyo, Tokyo, Japan; 5Graduate School of Advance Science and Engineering, Waseda University, Tokyo, Japan; 6Faculty of Science and Engineering, Waseda University, Tokyo, Japan; 7Research Organization for Nano & Life Innovation, Waseda University, Tokyo, Japan Bibliography
Preferences of polarity and chirality in triglycine sulfate crystals by alanine ghost 12:05pm - 12:25pm
ID: 740 / MS-3: 6 Chemical crystallography, crystal structures Oral/poster MS: Crystallographic approaches for designing new framework materials (including post-synthetic modification), Porous framework materials for gas adsorption/separation Keywords: Metal-organic frameworks, catalysis, labile ligands, Cu(I) chemistry, site isolation Solid-state isolation of reactive complexes in a metal-organic framework matrix Department of Chemistry, The University of Adelaide, Adelaide, Australia 12:25pm - 12:45pm
ID: 593 / MS-3: 7 Chemical crystallography, crystal structures Oral/poster MS: Composite and Incommensurate modulated crystals: structural and physical properties, Crystallographic approaches for designing new framework materials (including post-synthetic modification), Crystallization mechanisms of small molecule systems Keywords: CBED, crystal structure factor, zone-axis Improvement of precision and sensitivity in refinement of crystal structure factors using zone-axis and Bragg-excited CBED patterns 1IMRAM, Tohoku University, Sendai, Japan.; 2FRIS, Tohoku University, Sendai, Japan. |
10:20am - 12:45pm | MS-4: Quantum crystallography challenges and newest accomplishments Location: Club C Session Chair: PIERO MACCHI Session Chair: Dietmar Stalke Invited: Alessandro Genoni (France), Nicolas Claiser (France) |
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10:20am - 10:25am
ID: 1734 / MS-4: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 778 / MS-4: 2 General interest Invited lecture to session MS: Quantum crystallography challenges and newest accomplishments Keywords: X-ray restrained wavefunction, quantum crystallography, valence bond theory Multi-determinant X-ray restrained wavefunction approaches CNRS & University of Lorraine, Metz, France 10:55am - 11:25am
ID: 921 / MS-4: 3 General interest Invited lecture to session MS: Quantum crystallography challenges and newest accomplishments Keywords: charge, spin density, joint refinement, orbital model. Spin resolved charge density and wave function refinements: the Mollynx/MoPro software 1Université de Lorraine and CNRS, CRM2, BP 70239, 54506 Vandœuvre-lès-Nancy, France; 2Laboratoire Léon Brillouin, CEA-CNRS, CE-Saclay, 91191 Gif-sur-Yvette, France; 3URMACETS, Département de Physique, Université de Dschang, BP 67 Dschang, Cameroun.; 4Institut für Materialchemie, TU Wien, Getreidemarkt 91060 Wien, Austria 11:25am - 11:45am
ID: 473 / MS-4: 4 General interest Oral/poster MS: Quantum crystallography challenges and newest accomplishments Keywords: Density matrices, Temperature smearing, Compton scattering, X-Ray diffraction N-representable one-electron reduced density Matrices reconstruction at non-zero temperatures. 1CentraleSupélec (Paris-Saclay University), Gif-sur-Yvette, France; 2Structures, Properties and Modeling of Solids, CentraleSupélec (Paris-Saclay University), Gif-sur-Yvette, France 11:45am - 12:05pm
ID: 793 / MS-4: 5 All topics Oral/poster MS: Quantum crystallography in materials science, Quantum crystallography research, Quantum crystallography challenges and newest accomplishments Keywords: Hirshfeld atom refinement, extremely localized molecular orbitals, embedding methods, multi-scale techniques Accurate refinement of hydrogen atoms positions through a quantum mechanical embedding scheme based on extremely localized molecular orbitals University of Lorraine & CNRS, Metz, France 12:05pm - 12:25pm
ID: 443 / MS-4: 6 Bursary application Oral/poster MS: Quantum crystallography challenges and newest accomplishments Keywords: heavy atoms, charge density, quantum crystallography, relativistic effects Relativistic Hirshfeld atom refinement of organo-gold(I) and organo-mercury(II) compounds. 1Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Poland.; 2University of Bern, Department of Chemistry and Biochemistry, Freiestrasse 3, 3012 Bern, Switzerland. Bibliography
List of publications: 1.Pawlędzio Sylwia; Makal Anna; Plażuk Damian; Woźniak Krzysztof; Experimental charge density of ferrocenyl derivative of β-lactam, Journal of Molecular Structure 2020,128274. 2.Bieszczad Bartosz; Pawlędzio Sylwia; Polak Katarzyna; Antonowicz Jerzy; Mieczkowski Adam; Trzybiński Damian; Influence of halogen size on the supramolecular and energy landscape of the THF solvates of the halogen derivatives of dianthranilide, CrystEngComm 2020, 22, 32, 5389–5399. 3. S. Pawlędzio , D. Trzybiński, K. Woźniak, Crystal structure and energetic features of the cocrystal of carbamazep ine with 3,5 dinitrobenzoic acid, Acta Crystallographica. Section C 2019, 75, 1150–1156 4. M. Glodek, S. Pawlędzio , A. Makal, D. Plażuk, The impact of crystal packing and aurophilic interactions on the luminescence properties in polymorphs and solvate of aroylacetylideg old(I) complexes, Chemistry A European Journal 2019, 25, 13131–13145. 5. A. Harchani, D. Trzybiński, S. Pawlędzio, K. Woźniak, A. Haddad, Crystallographic and computational studies of a new organoarsenate compound: o‐anisidinium dihydroarsenate, Acta Crystallographica. Section C 2019, 75, 128–134. 6. A. Szyszkowska, K. Hęclik, S. Pawlędzio, D. Trzybiński, K. Woźniak, A. Klasek, I. Zarzyka, Unprecedented reaction course of 1-phenyl-2H,6H-imidazo[1,5-c]quinazoline-3,5-dione with 3-M excess of ethylene oxide, Structural Chemistry 2019, 30, 1–16. 7. A. Harchani, D. Trzybiński, S. Pawlędzio, K. Woźniak, A. Haddad, The new heteropolyoxometalate compound (C6H8N)5[HAs2Mo6O26(H2O)]3H2O: crystal structure and Hirshfeld surface analysis, Acta Crystallographica. Section C 2018, 74, 1088–1093. 8. S. Pawlędzio , A. Makal, D. Trzybiński, K. Woźniak, Crystal structure, interaction energies and experimental electron density of the popular drug ketoprophen, IUCrJ 2018, 5, 841 853. 9. A. Szyszkowska, A. Klasek, S. Pawlędzio, D. Trzybiński, K. Woźniak, I. Zarzycka, New diols with imidazoquinazoline ring, Journal of Molecular Structure 2017, 1153, 230–238. 10. D. Plażuk, A. Wieczorek, W. Ciszewski, K. Kowalczyk, A. Błauż, S. Pawlędzio, A. Makal, C. Eurtivong, H. Arabshahi, J. Reynisson, C. Hartinger, B. Rychlik, Synthesis and in vitro Biological Evaluation of Ferrocenyl Side-Chain-Functionalized Paclitaxel Derivatives, ChemMedChem 2017, 12, 1882–1892. List of conference papers: 1. S. Pawlędzio, A. Makal, D. Trzybiński, K. Woźniak, Crystal structure and reconstruction of charge density of 9-aminoacridine hemihydrate, Acta Crystallographica. Section A 2018, 74(a2), e298–e299. 2. S. Pawlędzio, A. Makal and K. Wozniak, „Examination of the intermolecular aurophilic interactions in the crystals of the (ArCOC=C)(PEt3)Au and [(ArCOC=C)2Au]–[Au(PEt3)2]+ complexes”, Acta Cryst. (2019). A75, e504. |
10:20am - 12:45pm | MS-5a: Crystal structure prediction Location: Terrace 2A Session Chair: Qiang Zhu Invited: Ivan Kruglov (Russia), Graeme Day (UK) |
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10:20am - 10:25am
ID: 1735 / MS-5a: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 577 / MS-5a: 2 Theory, computation, modelling, data, standards Invited lecture to session MS: Crystal structure prediction Keywords: crystal structure prediction, machine learning, phase diagrams T-USPEX - novel method for crystal structure prediction at finite temperatures 1Dukhov Research Institute of Automatics (VNIIA), Moscow, Russia; 2Moscow Institute of Physics and Technology, Dolgoprudny, Russia; 3Skolkovo Institute of Science and Technology, Moscow, Russia; 4Northwestern Polytechnical University, Xi'an, China 10:55am - 11:25am
ID: 969 / MS-5a: 3 Theory, computation, modelling, data, standards Oral/poster MS: Crystal structure prediction Keywords: crystal structure prediction, materials discovery, evolutionary algorithms Functional materials exploration through evolutionary searching and large-scale crystal structure prediction University of Southampton, Southampton, United Kingdom 11:25am - 11:45am
ID: 902 / MS-5a: 4 Theory, computation, modelling, data, standards Oral/poster MS: Crystal structure prediction Posters only: General (if it does not fit to any specific topics nor areas) Keywords: Metal-organic frameworks, crystal structure prediction Design of metal-organic frameworks: from theoretical structure and reactivity predictions to mechanochemical synthesis and screening 1Faculty of Chemistry, University of Warsaw, Warsaw 02-093, Poland; 2Engineering Department, University of Cambridge, Cambridge CB2 1PZ, U.K; 3Department of Chemistry, McGill University, Montreal H3A 0B8, Canada; 4School of Metallurgy and Materials, University of Birmingham, Edgbaston, Birmingham B15 2TT, U.K. 11:45am - 12:05pm
ID: 904 / MS-5a: 5 Theory, computation, modelling, data, standards Oral/poster MS: Crystal structure prediction Keywords: crystal structure prediction, deep learning, generative adversarial network, multi-objective optimization CCDCGAN: Deep learning prediction of crystal structures Institute of Materials Science, Technical University of Darmstadt, 64287 Darmstadt, Germany 12:05pm - 12:25pm
ID: 873 / MS-5a: 6 Theory, computation, modelling, data, standards Oral/poster MS: Crystal structure prediction Keywords: metal-organic frameworks; polymorph stability; crystal structure prediction; molecular descriptors Computational design and prediction of solid-state properties of metal-organic frameworks 1University of Warsaw, Warsaw, Poland; 2Department of Engineering, University of Cambridge; 3Peter A. Rock Thermochemistry Laboratory and NEAT ORU, University of California Davis; 4Department of chemistry, McGill University; 55School of Metallurgy and Materials, University of Birmingham; 6School of Molecular Sciences and Center for Materials of the Universe, Arizona State University 12:25pm - 12:45pm
ID: 176 / MS-5a: 7 Theory, computation, modelling, data, standards Oral/poster MS: Crystal structure prediction, Data-driven discovery in crystallography Keywords: High-Tc materials, USPEX, computational materials design, thorium hydrides Computational search for new high-TC superconductors based on lanthanoid and actinoid hydrides at moderate pressures 1Skolkovo Institute of Science and Technology, Moscow, Russian Federation; 2Dukhov Research Institute of Automatics (VNIIA); 3Moscow Institute of Physics and Technology; 4Northwestern Polytechnical University |
10:20am - 12:45pm | MS-6: Application of electron crystallography to functional materials Location: Terrace 2B Session Chair: Holger Klein Session Chair: Karla Balzuweit Invited: Mauro Gemmi (Italy), Maria Roslova (Germany) |
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10:20am - 10:25am
ID: 1736 / MS-6: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 939 / MS-6: 2 Materials and minerals Invited lecture to session MS: Application of electron crystallography to functional materials Keywords: electron diffraction, nanochemistry 3D electron diffraction on nanoparticles with a complex structure. 1Center for Nanotechnology Innovation@NEST, Istituto Italiano di Tecnologia, Pisa, Italy; 2Department of Nanochemistry, Istituto Italiano di Tecnologia, Genova, Italy 10:55am - 11:25am
ID: 1135 / MS-6: 3 Materials and minerals Oral/poster MS: Application of electron crystallography to functional materials Keywords: 3DED; electron crystallography; multimodal data fusion; EELS; EDX; multivariate analysis; α-RuCl3 Reliable structure determination of K-intercalated RuCl3 nanoflakes by 3D electron crystallography and multivariate analysis of fused EELS and EDX spectrum images 1Department of Materials and Environmental Chemistry, Stockholm University, Stockholm, Sweden; 2Department of Physics, Technische Universität Dresden, Germany; 3Institute for Solid State and Materials Research (IFW) Dresden, Germany; 4Institute of Physics, University of Amsterdam, The Netherlands 11:25am - 11:50am
ID: 816 / MS-6: 4 All topics Oral/poster MS: Beyond pure point diffraction: Theory and application of diffuse scattering, Total scattering, Combination of X-ray and electrons for structure characterization, Disordered materials: spectroscopic and scattering techniques, Application of electron crystallography to functional materials Keywords: diffuse scattering, electron diffraction, PDF analysis 3D-ΔPDF from electron diffraction data 1Inorganic Chemistry, University of Oxford, United Kingdom; 2Department of Structural Analysis, Institute of Physics of the CAS, Prague, Czechia; 3Institute of Inorganic Chemistry of the Leibniz University Hannover, Germany; 4Kristallographie und Strukturphysik, Friedrich-Alexander-Universität, Erlangen, Germany 11:50am - 12:15pm
ID: 1058 / MS-6: 5 Materials and minerals Oral/poster MS: Porous framework materials for gas adsorption/separation, Function and application of porous crystals, Application of electron crystallography to functional materials Keywords: metal-organic frameworks, electron diffraction, green chemistry Electron diffraction for the promotion of stable and green metal-organic frameworks 1Stockholm University, Stockholm, Sweden; 2IMDEA Energy, Madrid, Spain; 3Universidad Nacional Autónoma de México, Mexico City, Mexico 12:15pm - 12:40pm
ID: 1335 / MS-6: 6 All topics Oral/poster MS: Combination of X-ray and electrons for structure characterization, Application of electron crystallography to functional materials Keywords: electron crystallography; intermetallics; ordering; electron diffraction; space group Crystal structure of the Al78Mn17.5Pt4.5 phase as revealed by electron crystallography 1Ben Gurion University of the Negev, Beer Sheva, Israel; 2MaTecK GmbH, 52428 Jülich, Germany; 3Peter-Grünberg-Institut, Forschungszentrum Jülich, 52425 Jülich, Germany |
10:20am - 12:45pm | MS-7: High troughput vs. careful planning: How to get the best data? Location: Club H Session Chair: John Richard Helliwell Session Chair: Selina Lea Sophie Storm Invited: Danny Axford (UK), Aina Cohen (USA) |
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10:20am - 10:25am
ID: 1737 / MS-7: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 1359 / MS-7: 2 Theory, computation, modelling, data, standards Invited lecture to session MS: High troughput vs. careful planning: How to get the best data? Keywords: structural biology, automation, serial crystallography, controlled humidity Next-generation Automation and Remote-access Crystallography Stanford Synchrotron Radiation Lightsource (SSRL) and Linac Coherent Light Source (LCLS), SLAC National Accelerator Laboratory, Stanford University, Menlo Park, United States of America 10:55am - 11:25am
ID: 1011 / MS-7: 3 Theory, computation, modelling, data, standards Invited lecture to session MS: High troughput vs. careful planning: How to get the best data? Keywords: macromolecular crystallography, multi-crystal, serial crystallography, SSX, high-throughput Strength in Numbers: Exploiting the space between single crystal oscillation and serial femtosecond crystallography Diamond Light Source, Harwell Oxford, Didcot, OX11 0DE, United Kingdom 11:25am - 11:45am
ID: 1001 / MS-7: 4 Theory, computation, modelling, data, standards Oral/poster MS: High troughput vs. careful planning: How to get the best data? Keywords: Autonomous experimentation Towards High-Throughput Autonomous Infrared Spectromicroscopy LBNL, Berkeley, United States of America 11:45am - 12:05pm
ID: 674 / MS-7: 5 Theory, computation, modelling, data, standards Oral/poster MS: High troughput vs. careful planning: How to get the best data? Keywords: MX data, Strategy, Low intensity, High multiplicity, Anomalous data Strategy in the age of 360° sweeps DECTRIS, Baden-Dättwil, Switzerland 12:05pm - 12:25pm
ID: 222 / MS-7: 6 Bursary application Oral/poster MS: Stimuli-responsive crystalline compounds, High troughput vs. careful planning: How to get the best data?, Data-driven discovery in crystallography Keywords: flexible crystal, elastic crystal, automation, mechanisms, synchrotron Exploring the mechanism of elastically flexible crystals by automatic analysis 1The University of Queensland, St Lucia, QLD, Australia; 2The Australian Synchrotron, Clayton, VIC, Australia Bibliography
Bhandary, S.; Thompson, A. J.; McMurtrie, J. C.; Clegg, J. K.; Ghosh, P.; Mangalampalli, S.; Takamizawa, S.; Chopra, D., The mechanism of bending in a plastically flexible crystal. Chem. Commun. 2020, 56, 12841-12844. ID: 686
/ MS-7: 7
Bursary application Oral/poster MS: Automation in bio-crystallography: tools, perspectives and applications, Structural biology of enzymes, mechanism and regulation, High troughput vs. careful planning: How to get the best data? Posters only: Hot structures of biological importance, Macromolecular and biological crystallography (if it does not fit to any specific topics), Theory, computation, modeling, data, standards (if it does not fit to any specific topics) Keywords: resolution, software, automation, refinement, macromolecular crystallography Finding the optimal resolution cutoff with PAIREF 1Czech Technical University in Prague, Czech Republic, Faculty of Nuclear Sciences and Physical Engineering; 2Institute of Biotechnology of the Czech Academy of Sciences, Biocev; 3University of Konstanz; 4University of Chemical and Technology Prague, Department of Biochemistry and Microbiology Bibliography
Malý, M., Diederichs, K., Dohnálek, J. & Kolenko, P. (2020). "Paired refinement under the control of PAIREF" IUCrJ 7, pp. 681–692. Kolenko, P., Stránský, J., Kovaľ, T., Malý, M., Dohnálek, J. “SHELiXir: Automation of experimental phasing procedures using SHELX C/D/E” J. Appl. Cryst. - accepted for publication |
10:20am - 12:45pm | MS-8: Social media and new frontiers for spreading crystallographic Location: Club D Session Chair: Andrea Ienco Session Chair: Helen Maynard-Casely Invited: Delphine Chenevier (France), Rhiannon Morris (Australia) |
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10:20am - 10:25am
ID: 1738 / MS-8: 1 Introduction Oral/poster Introduction to session 10:55am - 11:25am
ID: 198 / MS-8: 3 General interest Invited lecture to session MS: Social media and new frontiers for spreading crystallographic Keywords: Crystallography, Social Media Using social media to make crystallography accessible Walter and Eliza Hall Institute,Parkville, Australia 11:25am - 11:45am
ID: 1131 / MS-8: 4 General interest Oral/poster MS: Social media and new frontiers for spreading crystallographic Keywords: database, education, CSD, communication Using social media to share the wonders of crystallography - perspectives from a structural database Cambridge Crystallographic Data Centre, Cambridge, United Kingdom 11:45am - 12:05pm
ID: 384 / MS-8: 5 General interest Oral/poster MS: Social media and new frontiers for spreading crystallographic Keywords: social media; memes; science communication Memes: a new avenue for spreading crystallographic knowledge for the next generation 1School of Chemical Sciences, University of Auckland, 23 Symonds Street, Auckland 1010, New Zealand; 2Macdiarmid Institute for Advanced Materials and Nanotechnology, Victoria University of Wellington, Wellington 6140, New Zealand 12:05pm - 12:25pm
ID: 1043 / MS-8: 6 General interest Oral/poster MS: Social media and new frontiers for spreading crystallographic Special sessions: Using crystallography for education during the pandemic Keywords: science-communication; Lithium; batteries; inspiration; accessibility. The Building Blocks of Battery Technology: Inspiring the next generation of battery researchers 1School of Chemistry, The University of Birmingham, Edgbaston, B15 2TT, UK; 2School of Education, The University of Birmingham, Edgbaston, B15 2TT, UK; 3School of Metallurgy and Materials, The University of Birmingham, Edgbaston, B15 2TT, UK 12:25pm - 12:45pm
ID: 1100 / MS-8: 7 General interest Oral/poster MS: Social media and new frontiers for spreading crystallographic Keywords: Social Media, Young Crystallographers, Scientific Community Social media for the growth of a scientific community: the case of the Italian Young Crystallographers Group University of Parma, Parma, Italy |
10:20am - 12:45pm | SMS-1: Session in the memory of An-Pang Tsai: from quasicrystals to catalysis Location: 221-2 Session Chair: Marc de Boissieu Session Chair: Yasushi Ishii |
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10:20am - 10:25am
ID: 1835 / SMS-1: 1 Introduction Oral/poster Introduction to session 10:25am - 10:45am
ID: 1661 / SMS-1: 2 Special Sessions Oral/poster Special sessions: Session in the memory of An-Pang Tsai: from quasicrystals to catalysis Keywords: quasicrystals; catalysis; intermetallics. An-Pang Tsai: an exceptional career from quasicrystals to catalysis Univ. Grenoble Alpes, CNRS, Grenoble INP, SIMAP F-38000, Grenoble France 10:45am - 11:15am
ID: 1037 / SMS-1: 3 Special Sessions Invited lecture to session Special sessions: Session in the memory of An-Pang Tsai: from quasicrystals to catalysis Keywords: Icosahedral quasicrystals, Tsai-type, Cd-Yb, structure solution Structure of Tsai-type icosahedral quasicrystals Division of Applied Physics, Faculty of Engineering, Hokkaido University, Sapporo, Japan 11:15am - 11:45am
ID: 1244 / SMS-1: 4 Special Sessions Invited lecture to session Special sessions: Session in the memory of An-Pang Tsai: from quasicrystals to catalysis Keywords: Catalyst, Quasicrystal, Metallurgy Heritage from Professor An Pang Tsai to the research field of metallic catalysis materials Tohoku University, Sendai, Japan 11:45am - 12:05pm
ID: 1667 / SMS-1: 5 Special Sessions Oral/poster Special sessions: Session in the memory of An-Pang Tsai: from quasicrystals to catalysis Keywords: An Pang Tsai, chemical properties, catalytic materials, chemical bonding An Pang Tsai – a chemist Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden, Germany 12:05pm - 12:25pm
ID: 1200 / SMS-1: 6 Special Sessions Invited lecture to session Special sessions: Session in the memory of An-Pang Tsai: from quasicrystals to catalysis Keywords: Quasicrystals; Thin Films; C60, Pentacene, Scanning Tunnelling Microscope Epitaxial Thin Films on Tsai-type Quasicrystals The University of Liverpool, Liverpool, United Kingdom 12:25pm - 12:45pm
ID: 1846 / SMS-1: 7 Special Sessions Oral/poster Special sessions: Session in the memory of An-Pang Tsai: from quasicrystals to catalysis Keywords: An-Pang Tsai An-Pang Tsai, a scientist, inspirator and friend 1Lund University, Lund, Sweden; 2Lund University, Lund, Sweden |
12:45pm - 2:45pm | ECA-0: ECA EC meeting Session Chair: Udo Heinemann Session Chair: Arie van der Lee ECA EC meeting |
12:45pm - 2:45pm | Lunch 1: Exhibition, posters, lunches Location: Exhibition and poster area |
1:30pm - 2:30pm | CS-1: Commercial session: Bruker / Incoatec Location: Terrace 2A Session Chair: Martin Adam Session Chair: Joerg Wiesmann 60 min company presentation |
2:45pm - 3:45pm | MS-5b: Crystal structure prediction Location: 223-4 Session Chair: Qiang Zhu Session Chair: Rajeev Ahuja |
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2:45pm - 3:05pm
ID: 1270 / MS-5b: 1 Theory, computation, modelling, data, standards Oral/poster MS: Crystal structure prediction Keywords: deep learning, protein structure prediction, interface design Le mieux est l'enemi du bon; homology modelling with Phyre2 in a deep learning world Imperial College London, United Kingdom 3:05pm - 3:25pm
ID: 820 / MS-5b: 2 Theory, computation, modelling, data, standards Oral/poster MS: Crystal structure prediction Keywords: 2D materials, first principles, crystal structure prediction, CVD growth, phase diagram Prediction of the atomic structure of two-dimensional materials on substrates 11 Moscow Institute of Physics and Technology, 9 Institutsky lane, Dolgoprudny 141701, Russian Federation; 2Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, 3 Nobel Street, Moscow 121205, Russian Federation; 3Dukhov Research Institute of Automatics (VNIIA), Moscow 127055, Russian Federation 3:25pm - 3:45pm
ID: 1066 / MS-5b: 3 Theory, computation, modelling, data, standards Oral/poster MS: Crystal structure prediction Keywords: pressure-induced phase transitions, nucleation, martensitic transition, metadynamics Nucleating different coordination in crystal under pressure: Study of B1-B2 transition in NaCl by metadynamics 1SISSA – Scuola Internazionale Superiore di Studi Avanzati, Via Bonomea 265, 34136 Trieste, Italy; 2Department of Experimental Physics, Comenius University, Mlynská Dolina F2, 842 48 Bratislava, Slovakia |
2:45pm - 5:10pm | MS-09: Structure guided drug design and antibiotic resistance targets Location: Club A Session Chair: Begoña Heras Session Chair: Anton V. Zavialov Invited: Vibha Gupta (India), Jade Forwood (Australia) |
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2:45pm - 2:50pm
ID: 1739 / MS-09: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 1396 / MS-09: 2 Biological and macromolecular crystallography Invited lecture to session MS: Structure guided drug design and antibiotic resistance targets Keywords: importin, virus, immune, nucleus, RNA Understanding viral host interactions that modulate nuclear transport and innate immunity 1School of Biomedical Sciences, Charles Sturt University, Wagga Wagga, NSW, Australia; 2Center for Microbial Pathogenesis, Institute for Biomedical Sciences, Georgia State University, Atlanta, USA; 3Department of Biochemistry and Genetics, La Trobe Institute for Molecular Science, La Trobe University, Melbourne, VIC, Australia; 4Australian Synchrotron, Australian Nuclear Science and Technology Organisation, 800 Blackburn Road, Clayton, VIC, Australia 3:20pm - 3:50pm
ID: 1563 / MS-09: 3 All topics Invited lecture to session MS: Structure guided drug design and antibiotic resistance targets Keywords: Serine acetyltransferase, Isocitrate lyase, novel targets, natural inhibitors Novel targets in old rouges: Integrative structural biology approach for discovery of natural product inhibitors Jaypee Institute of Information Technology, A-10, Sector-62, Noida, U.P., India 3:50pm - 4:10pm
ID: 1026 / MS-09: 4 Biological and macromolecular crystallography Oral/poster MS: Structural biology of receptors, signaling and membrane proteins, Structure guided drug design and antibiotic resistance targets Keywords: membrane protein, X-ray crystallography, Streptococcus pneumoniae, manganese The structure of the ABC transporter PsaBC shows that bacterial manganese import is achieved by unique architectural features that are conserved across the kingdoms of life. 1The University of Melbourne, Parkville, Australia; 2University of Gothenburg, Gothenburg, Sweden.; 3Australian National University, Canberra, Australia; 4Kyoto University, Kyoto, Japan 4:10pm - 4:30pm
ID: 1347 / MS-09: 5 All topics Oral/poster MS: Structural biology of receptors, signaling and membrane proteins, Structure guided drug design and antibiotic resistance targets, Structural biology of enzymes, mechanism and regulation, Data-driven discovery in crystallography, Macromolecular machines and hybrid methods to crystallography Keywords: Macromolecular machines, Mechanism, Pathogen, Antibiotic resistance, Techniques. Uncovering the structures and mechanisms for the largest group of bacterial surface virulence factors. 1Department of Biochemistry and Genetics, La Trobe Institute for Molecular Science, La Trobe University, Melbourne, Victoria, Australia; 2Institute of Health and Biomedical Innovation, School of Biomedical Sciences, Queensland University of Technology, Herston, Queensland, Australia; 3Australian Infectious Diseases Research Centre, School of Chemistry and Molecular Biosciences, The University of Queensland, Brisbane, Queensland, Australia; 4Macromolecular Crystallography, Australian Synchrotron, Clayton, Victoria, Australia 4:30pm - 4:50pm
ID: 839 / MS-09: 6 Biological and macromolecular crystallography Oral/poster MS: Structure guided drug design and antibiotic resistance targets, Macromolecular machines and hybrid methods to crystallography Keywords: Membrane trafficking, Retromer, macromolecular crystallography, CryoEM, cyclic peptide Inhibiting, stabilising and probing the function of the Retromer endosomal trafficking complex through the novel macrocyclic peptides 1The University of Queensland, Institute for Molecular Bioscience, St. Lucia, Queensland, 4072, Australia; 2The University of Queensland, School of Biomedical Sciences, St Lucia, Queensland, 4072, Australia; 3Department of Biological Sciences, Center for Structural Biology, Vanderbilt University, Nashville, TN 37232, USA; 4Cambridge Institute for Medical Research, University of Cambridge, Cambridge, UK; 5Department of Chemistry, Graduate School of Science, the University of Tokyo, 7-3-1 Hongo, Bunkyo-Ku, Tokyo 113-0033, Japan; 6Sydney Analytical, the University of Sydney, Camperdown, New South Wales 2050, Australia 4:50pm - 5:10pm
ID: 183 / MS-09: 7 Biological and macromolecular crystallography Oral/poster MS: Structure guided drug design and antibiotic resistance targets Keywords: antibiotic resistance; carbapenemases; covalent intermediate; structure-aided drug design Structural and mechanistic studies on carbapenem-hydrolysing class D serine β-lactamases leading to improved inhibitor design 1Stanford Synchrotron Radiation Lightsource, Stanford University, Menlo Park, California, USA; 2Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana, USA |
2:45pm - 5:10pm | MS-10: Structural biology of eukaryotic immune systems Location: Club B Session Chair: Bostjan Kobe Session Chair: Savvas Savvides Invited: Tsan Sam Xiao (USA), Raul Olivier Martin (USA), Wen Song (Germany) |
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2:45pm - 2:50pm
ID: 1740 / MS-10: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 1018 / MS-10: 2 Biological and macromolecular crystallography Invited lecture to session MS: Structural biology of eukaryotic immune systems Keywords: inflammasome, caspase, gasdermin Catching fire: inflammatory responses mediated by inflammasomes, caspases, and gasdermins 1Case Western Reserve University, Cleveland, OH, USA; 2The Scripps Research Institute, La Jolla, CA, USA. 3:20pm - 3:50pm
ID: 1369 / MS-10: 3 Biological and macromolecular crystallography Invited lecture to session MS: Structural biology of eukaryotic immune systems Keywords: Innate immunity, Cryo-electron microscopy, pathogen detection Structure of the activated ROQ1 resistosome directly recognizing the pathogen effector XopQ 1Biophysics Graduate Group, University of California, Berkeley, CA 94720, USA; 2Center for Plant Biology, School of Life Sciences, Tsinghua University, Beijing 100084, China.; 3Department of Plant and Microbial Biology, University of California, Berkeley, CA 94720 USA; 4Innovative Genomics Institute, University of California, Berkeley, CA 94720 USA.; 5Department of Molecular and Cellular Biology, University of California, Berkeley, CA 94720, USA; 6Howard Hughes Medical Institute, University of California, Berkeley, CA 94720, USA.; 7Molecular Biophysics and Integrated Bioimaging Division, Lawrence Berkeley National Laboratory, University of California, Berkeley, CA 94720, USA. 3:50pm - 4:20pm
ID: 1367 / MS-10: 4 Biological and macromolecular crystallography Oral/poster MS: Structural biology of eukaryotic immune systems Keywords: NLR; TIR; NAD+; NADase. Structural mechanism of NAD+ cleavage by plant TIR domain Max Planck Institute for Plant Breeding Research, Köln, Germany 4:20pm - 4:40pm
ID: 1036 / MS-10: 5 Biological and macromolecular crystallography Oral/poster MS: Structural biology of eukaryotic immune systems Keywords: T cell receptor, marsupial, nanobodies The structure of the marsupial γμ T cell receptor defines a third T cell lineage in vertebrates 1Center for Evolutionary & Theoretical Immunology, Department of Biology, University of New Mexico, Albuquerque, NM, USA; 2Infection and Immunity Program and Department of Biochemistry and Molecular Biology, Biomedicine Discovery Institute, Monash University, Clayton, Victoria, Australia; 3Australian Research Council Centre of Excellence in Advanced Molecular Imaging, Monash University, Clayton, Victoria, 3800, Australia; 4Human Immunology Section, Vaccine Research Center, National Institute of Allergy and Infectious Diseases, National Institutes of Health, Bethesda, MD, USA; 5Institute of Infection and Immunity, Cardiff University School of Medicine, Heath Park, Cardiff, CF14 4XN, UK 4:40pm - 5:00pm
ID: 1093 / MS-10: 6 Biological and macromolecular crystallography Oral/poster MS: Structural biology of eukaryotic immune systems Keywords: collectin, surfactant protein D, bacterial recognition, innate immunity, pathogen host interaction Bacterial lipopolysaccharide recognition by surfactant protein D 1School of Life Sciences, Keele University, Keele, United Kingdom; 2Current address: School of Biochemistry, University of Bristol, Bristol, United Kingdom; 3Current address: Bernhard Nocht Institute for Tropical Medicine, Department of Virology, Hamburg, Germany; 4Mammalian Genetics Unit, MRC Harwell Institute, Harwell Science and Innovation Campus, United Kingdom; 5School of Chemistry, University College Dublin, Dublin, Ireland; 6EGA Institute for Women's Health, Faculty of Population Health Sciences, University College London, London, United Kingdom 5:00pm - 5:20pm
ID: 649 / MS-10: 7 Biological and macromolecular crystallography Oral/poster MS: Structural biology of eukaryotic immune systems, Structural biology of receptors, signaling and membrane proteins Keywords: Antigen presentation, MR1, mucosal-associated invariant T cell, T cell receptors, ligands Molecular basis underpinning metabolite-mediated T-cell immunity 1Department of Biochemistry and Molecular Biology, Biomedicine Discovery Institute, Monash University, Australia; 2Institute for Molecular Bioscience, The University of Queensland, Australia; 3Department of Microbiology and Immunology, Peter Doherty Institute for Infection and Immunity, University of Melbourne, Australia |
2:45pm - 5:10pm | MS-11: Ab initio powder structure analysis for polymorphism and phase transformation studies with pharmaceutical applications Location: Club D Session Chair: Martin U. Schmidt Session Chair: Fabia Gozzo Invited: Kenneth Harris (UK), Jim Kaduk (USA) |
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2:45pm - 2:50pm
ID: 1741 / MS-11: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 631 / MS-11: 2 Chemical crystallography, crystal structures Invited lecture to session MS: Ab initio powder structure analysis for polymorphism and phase transformation studies with pharmaceutical applications Keywords: pharmaceutical, powder diffraction, Rietveld refinement, density functional theory Crystal Structures of Large-Volume Commercial Pharmaceuticals 1North Central College, Naperville, United States of America; 2ICDD, Newtown Square, United States of America 3:20pm - 3:50pm
ID: 1371 / MS-11: 3 Methods and instruments Invited lecture to session MS: Ab initio powder structure analysis for polymorphism and phase transformation studies with pharmaceutical applications Keywords: Powder X-ray Diffraction; Structure Determination; Solid-state NMR; DFT Calculations; 3D Electron Diffraction Structure determination from powder X-ray diffraction data augmented by complementary techniques School of Chemistry, Cardiff University, Cardiff CF10 3AT, Wales, United Kingdom 3:50pm - 4:10pm
ID: 999 / MS-11: 4 Chemical crystallography, crystal structures Oral/poster MS: Ab initio powder structure analysis for polymorphism and phase transformation studies with pharmaceutical applications Keywords: Cocrystals, polymorphism, supramolecular tautomerism, Polymorphic transition, time-resolved monitoring Monitoring polymorphic transition of a cocrystal to a salt using time-resolved X-ray powder diffraction and solid-state nuclear magnetic resonance spectroscopy 1McGill University, Montreal, Canada; 2Max Planck Institute for Solid State Research, Stuttgart, Germany; 3University of Warsaw, Warsaw, Poland 4:10pm - 4:30pm
ID: 736 / MS-11: 5 Chemical crystallography, crystal structures Oral/poster MS: Ab initio powder structure analysis for polymorphism and phase transformation studies with pharmaceutical applications Keywords: Structure Determination from Powder X-ray Diffraction data; dehydration; crystal structure, pharmaceutics; quantum mechanics Mechanism elucidation of Stepwise dehydration of pharmaceutical hydrate crystals by structure determination from powder diffraction data Department of Chemistry, Tokyo Institute of Technology, Tokyo, Japan 4:30pm - 4:50pm
ID: 180 / MS-11: 6 Bursary application Poster MS: Polymorphism and structural transformation of organic crystals from synthesis to characterization, Non-covalent interactions in crystal engineering, Ab initio powder structure analysis for polymorphism and phase transformation studies with pharmaceutical applications Posters only: Materials and minerals (if it does not fit to any specific topics), Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: Powder diffraction; structure determination; trichlormethiazide; DASH; Topas-Academic Structure determination of racemic trichlormethiazide from powder diffraction data 1Laboratorio de Cristalografía-LNDRX, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Merida, Venezuela, Bolivarian Republic of; 2Grupo de Investigación en Química Estructural (GIQUE), Escuela de Química, Facultad de Ciencias, Universidad Industrial de Santander, Bucaramanga, Colombia; 3Avant-garde Materials Simulation, Alte Str. 2, D-79249 Merzhausen, Germany Bibliography
1.A.J. Dugarte Dugarte. “Caracterización Estructural de posibles polimorfos del Fluconazol y Clotrimazol y algunos de sus Derivados Metálicos”. Licenciado degree thesis. Thesis advisers: J.M. Delgado, G. Díaz de Delgado. Defended 27 of Julyof 2015. 2.E. Chalbaud-Mogollón, P. Serena, A. Dugarte, M. Pernía-Rojas, J. Bracho, J. Bloem, L. Mogollón. “Creación de una red de divulgación sobre nanotecnología a través de redes sociales y una catedra itinerante de nanotecnología”. VI Taller Iberoamericano de Enseñanza de la Física Universitaria. 2012. 3.A. Dugarte, J. Contreras, G. Díaz de Delgado, J. M. Delgado. J. L. Pinto, J. A. Henao. “X-ray powder diffraction data of the antifungal agents Clotrimazole and Fluconazole” Powder Diffraction, 2014, 29(3), 289-294. DOI:10.1017/S0885715613001425. 4.A. Dugarte, J. Contreras, G. Díaz de Delgado, M. Delgado, I. Molina-Molina, C. Power.“Sobre la estructura del semiconductor TlInS2”. Rev. LatinAm. Metal. Mat. 2016, 36(1). 5.J. Zerpa, P. Rodríguez, G. Márquez, A. Dugarte, J. Delgado, J. Contreras, C. Lugo, M. Villarroel, H. Del Castillo, F.Imbert. “Caracterización estructural mediante difracción de rayos X de polvo de la zeolita Beta: un análisis por el método Le Bail”. Avances en Química 2018, 13(2), 45-48. 6.A. Dugarte, J. van de Streek, A. dos Santos, L. Daemen, A.A. Puretzky, G. Díazde Delgado, J.M. Delgado, “Structure determination of oxamic acid from laboratory powder X-Ray diffraction data and energy minimization by DFT-D”. Journal of Molecular Structure, 2019, 1177, 310-316. DOI: 10.1016/j.molstruc.2018.09.089. 4:50pm - 5:10pm
ID: 592 / MS-11: 7 Chemical crystallography, crystal structures Oral/poster MS: Ab initio powder structure analysis for polymorphism and phase transformation studies with pharmaceutical applications Keywords: Charge flipping, radiation sensitivity, structure determination Difficult structures of organic molecules and how to solve them DECTRIS Ltd., Baden-Daettwil, Switzerland |
2:45pm - 5:10pm | MS-12: Quantum crystallographic studies on intra/inter-molecular interactions Location: Club H Session Chair: Anna Maria Makal Session Chair: Chérif F. Matta Invited: Jacob Overgaard (Denmark), Benoit Guillot (France) |
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2:45pm - 2:50pm
ID: 1742 / MS-12: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 1021 / MS-12: 2 Theory, computation, modelling, data, standards Invited lecture to session MS: Quantum crystallographic studies on intra/inter-molecular interactions Keywords: Transferability, Electron density, Polarization, Polarizability, Protein-ligand complexes Beyond multipolar pseudoatom transferability: accounting for intermolecular polarization effects in protein-ligand complexes. Université de Lorraine, CNRS, CRM2, F-54000 Nancy, France 3:20pm - 3:50pm
ID: 1259 / MS-12: 3 Theory, computation, modelling, data, standards Invited lecture to session MS: Quantum crystallographic studies on intra/inter-molecular interactions Keywords: Single molecule magnets, electron density, polarized neutron diffraction, synchrotron, multipole model Using advanced X-ray and neutron diffraction techniques in single molecule magnets research 1Department of Chemistry, Aarhus University, Aarhus C, Denmark; 2LLB, CEA, CE de Saclay, Gif sur Yvette, 91191, France 3:50pm - 4:10pm
ID: 493 / MS-12: 4 Chemical crystallography, crystal structures Oral/poster MS: Quantum crystallographic studies on intra/inter-molecular interactions Keywords: charge density, high pressure, variable temperature, transferrable multipoles, two-electron multicentric bonding Use of transferrable multipoles to extend the range of X-ray charge density study to variable-temperature and high pressure 1Rudjer Bošković Institute, Zagreb, Croatia; 2Jagiellonian University, Krakow, Poland; 3Novosibirsk State University, Novosibirsk, Russian Federation; 4Universite de Lorraine, Nancy, France 4:10pm - 4:30pm
ID: 763 / MS-12: 5 All topics Oral/poster MS: Quantum crystallography in materials science, Quantum crystallography research, Quantum crystallographic studies on intra/inter-molecular interactions, Quantum crystallography challenges and newest accomplishments Keywords: Non-covalent interactions, NCI method, ELMO-libraries, biological macromolecules, quantum crystallography NCI-ELMO: towards a more quantitative description of non-covalent interactions in macromolecules 1CNRS & University of Lorraine, Laboratory of Theoretical Physics and Chemistry, UMR CNRS 7019, 1 Boulevard Arago, 57078 Metz, France; 2CNRS & Sorbonne University, Laboratory of Theoretical Chemistry, UMR CNRS 7616, 4 Place Jussieu, 75005 Paris, France 4:30pm - 4:50pm
ID: 410 / MS-12: 6 Bursary application Oral/poster MS: Theory and practice of supramolecular synthons in crystal engineering, Quantum crystallographic studies on intra/inter-molecular interactions, Disordered materials: spectroscopic and scattering techniques Keywords: Organic eutectic, microstructure, domain boundaries, hetero-molecular interactions Organic eutectics: characterization, microstructural evolution, and properties. 1Solid State & Structural Chemistry Unit, Indian Institute of Science, Bengaluru 560012, India; 2Chemistry and Physics of Materials Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Bengaluru 560064, India; 3Molecular Biophysics Unit, Indian Institute of Science, Bengaluru 560012, India. Bibliography
1. T. Pramanik, M. S. Pavan and T. N. Guru Row, Faraday Discussions, 203, 2017, 371-388. "Do halogen bonds dictate the packing preferences in solid solutions?" 4:50pm - 5:10pm
ID: 263 / MS-12: 7 All topics Oral/poster MS: Quantum crystallography in materials science, Quantum crystallography research, Quantum crystallographic studies on intra/inter-molecular interactions, Non-covalent interactions in crystal engineering Keywords: metal-organic frameworks (MOFs), intermolecular interactions, non-covalent interactions, adsorption, materials design Strength and nature of host-guest interactions in metal-organic frameworks from a quantum chemical perspective 1Heidelberg Institute for Theoretical Studies (HITS gGmbH), 69118 Heidelberg, Germany; 2Interdisciplinary Center for Scientific Computing, Heidelberg University, 69120 Heidelberg, Germany |
2:45pm - 5:10pm | MS-13: Porous framework materials for gas adsorption/separation Location: Club C Session Chair: Angiolina Comotti Session Chair: Ryotaro Matsuda Invited: Michael Zaworotko (Ireland) , Catharine Esterhuysen (South Africa) |
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2:45pm - 2:50pm
ID: 1743 / MS-13: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 378 / MS-13: 2 Materials and minerals Invited lecture to session MS: Porous framework materials for gas adsorption/separation Keywords: sorbent; ultramicropore; carbon capture, ethylene purification; water harvesting Crystal Engineering of Ultramicroporous Materials University of Limerick, Limerick, Ireland 3:20pm - 3:50pm
ID: 391 / MS-13: 3 Chemical crystallography, crystal structures Oral/poster MS: Stimuli-responsive crystalline compounds, Porous framework materials for gas adsorption/separation, Non-covalent interactions in crystal engineering, Function and application of porous crystals Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: Porous compounds, Computational chemistry, Noncovalent interactions The role of noncovalent interactions in the properties of porous compounds Stellenbosch University, Stellenbosch, South Africa 3:50pm - 4:10pm
ID: 1283 / MS-13: 4 All topics Oral/poster MS: Porous framework materials for gas adsorption/separation Keywords: mesoporous materials; physisorption; in situ; ASAXS; XANES Direct observation of the xenon physisorption process in mesopores by combining in situ Anomalous Small-Angle X‑ray Scattering and X‑ray Absorption Spectroscopy 1Helmholtz-Zentrum Berlin für Materialien und Energie, Berlin, Germany; 2Institut für Chemie, Humboldt-Universität zu Berlin, Berlin, Germany; 3Physikalisch-Technische Bundesanstalt (PTB), 10587 Berlin, Germany; 4Institut für Physik, Humboldt-Universität zu Berlin, Germany; 5Institut für Anorganische und Angewandte Chemie, Universität Hamburg, Germany. 4:10pm - 4:30pm
ID: 107 / MS-13: 5 Chemical crystallography, crystal structures Oral/poster MS: Dynamic frameworks, Porous framework materials for gas adsorption/separation Keywords: porous materials, crystal engineering, coordination networks, physisorption, ethylene purification Crystal engineered hybrid ultramicroporous materials for single-step ethylene purification from C2-CO2 ternary mixture 1Department of Chemistry, Technical University of Munich, Lichtenbergstrasse 4, 85748 Garching b. Munich, Germany; 2Bernal Institute, Department of Chemical Sciences, University of Limerick, Limerick V94 T9PX, Republic of Ireland 4:30pm - 4:50pm
ID: 767 / MS-13: 6 Chemical crystallography, crystal structures Oral/poster MS: Porous framework materials for gas adsorption/separation Keywords: Porous Materials, MOFs, Carbon dioxide, Gas Sorption Gas adsorption and separation: tuning the channel electrostatics for CO2. University of Milano-Bicocca, Milano, Italy ID: 692
/ MS-13: 7
Bursary application Poster MS: Porous framework materials for gas adsorption/separation Posters only: Porous materials Keywords: MOF, CO2 adsorption, synchrotron XRPD, host-guest interaction, Rietveld refinement Elucidation of CO2 adsorption process in a bis-pyrazolate based MOF through HR-PXRD 1University of Milan, Milan, Italy; 2Università degli studi dell'Insubria, Como, Italy Bibliography
1) Terruzzi S., Grell T., Colombo V. “Metal-organic frameworks: spugne molecolari al servizio della sostenibilità”, la Chimica e l’Industria online – special issue: Cristallografia: da scienza antica a moderna tecnologia, anno IV, n. 5, settembre/ottobre 2020 2) Terruzzi S., Bellomi S., Barreca G., Ventimiglia G. and Masciocchi N. “Disclosing the rich crystal chemistry of Lesinurad by ab-initio laboratory X-ray powder diffraction methods”, Cryst. Growth Des. 2018, 18, 6863−6872 3) Terruzzi S., Vismara R., Galli S., Colombo V. "Elucidation of CO2 adsorption process in a bis-pyrazolate based MOF by in-situ synchrotron X-ray diffraction", manuscript in preparation 4) Terruzzi S., Colombo V., Navarro J. A., Sironi A. “Modulation of structural and adsorptive properties of solid solutions of [Ni8(OH)4(H2O)2(BDP)6x(BDP_SO3H)6(1-x)]”, manuscript in preparation |
2:45pm - 5:10pm | MS-14: Perovskites Location: Terrace 2B Session Chair: Chris Ling Session Chair: Philip Lightfoot Invited: James Rondinelli (USA), Joke Hadermann (Belgium) |
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2:45pm - 2:50pm
ID: 1744 / MS-14: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 1198 / MS-14: 2 Physics and fundamental crystallography Invited lecture to session MS: Perovskites Keywords: perovskite, brownmillerite, oxygen deficient, TEM, 3DED Uncovering hidden complexity in oxygen deficient perovskites University of Antwerp, Antwerpen, Belgium 3:20pm - 3:50pm
ID: 1129 / MS-14: 3 Materials and minerals Invited lecture to session MS: Perovskites Keywords: Thermal expansion, high pressure, Ruddlesden-Popper, DFT Understanding the thermal expansion in layered perovskite chalcogenides Northwestern University, Evanston, United States of America 3:50pm - 4:10pm
ID: 747 / MS-14: 4 All topics Oral/poster MS: Perovskites, Phase transitions in complex materials (structure and magnetism) Keywords: perovskites, Prussian blue analogues, tilting, group theory Octahedral tilting in Prussian blue analogues 1Max Planck Institute for Solid State Research, Germany; 2Uppsala Universitet, Sweden; 3Queen Mary University of London, UK 4:10pm - 4:30pm
ID: 515 / MS-14: 5 Bursary application Oral/poster MS: Perovskites, Phase transitions in complex materials (structure and magnetism), Crystallography using large volume presses and diamond anvil cells Posters only: Structure and phase transitions in advanced materials Keywords: High pressure transitions, multiferroics, perovskites, functional materials Evidence for pressure induced ‘morphotropic’, octahedral tilt and ‘reentrant’ ferroelectric transitions in (Pb0.5Bi0.5)(Ti0.5Fe0.5)O3 1Indian Institute of Technology (Banaras Hindu University), Varanasi 221005, India; 2PETRA III, Deutsches Elektronen-Synchrotron (DESY), 22607 Hamburg, Germany Bibliography
(i) “Evidence for pressure-induced polarization rotation, octahedral tilting, and reentrant ferroelectric phase in tetragonal (Pb0.5Bi0.5)(Ti0.5Fe0.5)O3” – Pragya Singh, Chandan Upadhyay, Zuzana Konôpková, Hanns-Peter Liermann, and Dhananjai Pandey, published in Physical Review Materials (2019) [DOI: 10.1103/PhysRevMaterials.3.094405] (ii) “Static and Dynamic Critical Behaviour of Spin Glass Phase Transition in Multiferroic (Bi0.5Pb0.5)(Fe0.5Ti0.5)O3 System”- abstract accepted for publication through Conference in IEEE Transactions on Magnetics (2020). 4:30pm - 4:50pm
ID: 682 / MS-14: 6 Physics and fundamental crystallography Oral/poster MS: Perovskites Keywords: perovskite, CsPbBr3, ferroelasticity, nanowire, X-ray diffraction In situ imaging of ferroelastic domain dynamics in CsPbBr3 perovskite nanowires by nanofocused scanning X‑ray diffraction 1Synchrotron Radiation Research and NanoLund, Lund University, 22100 Lund, Sweden; 2Center for Nanophotonics, AMOLF, 1098 XG Amsterdam, Netherlands; Department of Materials; 3Interfaces, Weizmann Institute of Science, Rehovot 76100, Israel; 4MAX IV Laboratory, Lund University, 22100 Lund, Sweden; 5Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Young Investigator Group Hybrid Materials Formation and Scaling, 12489 Berlin, Germany; 6Division of Chemical Physics and NanoLund, Lund University, 22100 Lund, Sweden 4:50pm - 5:10pm
ID: 765 / MS-14: 7 Materials and minerals Oral/poster MS: Perovskites, Materials for energy conversion and storage, Disordered materials: spectroscopic and scattering techniques Keywords: antiferroelectrics, diffuse scattering, incommensurate structure, total scattering Unraveling the mysterious intermediate state in Zr-rich PbZr1-xTixO3 1Electronic Materials Research Laboratory, Xi'an Jiaotong University, Xi'an, China, People's Republic of; 2Institute of Physics of the Czech Academy of Sciences, Prague, Czech Republic; 3Department of Physics, Chiba University, Chiba City, Japan; 4Department of Physics, University of Oxford, Oxford, United Kingdom; 5Department of Physics, University of Warwick, Coventry, United Kingdom; 6Department of Chemistry and 4D LABS, Simon Fraser University, Burnaby, Canada |
2:45pm - 5:10pm | MS-16: Pre and post publication peer review of crystallographic data Location: Terrace 2A Session Chair: Mariusz Jaskolski Session Chair: Anthony Linden Invited: Stephen K. Burley (USA), Brian McMahon (UK) |
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2:45pm - 2:50pm
ID: 1745 / MS-16: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 723 / MS-16: 2 Theory, computation, modelling, data, standards Invited lecture to session MS: Pre and post publication peer review of crystallographic data Keywords: Protein Data Bank, Structure Validation, Small-Molecule Celebrating the 50th Anniversary of the Protein Data Bank – Prepublication Peer Review and Validation of Small-Molecule Ligands Bound to Proteins and Nucleic Acids RCSB Protein Data Bank, Institute for Quantitative Biomedicine, Department of Chemistry and Chemical Biology, Rutgers Cancer Institute of New Jersey, Rutgers, The State University of New Jersey, Piscataway, NJ 08854, United States 3:20pm - 3:50pm
ID: 675 / MS-16: 3 Theory, computation, modelling, data, standards Invited lecture to session MS: Pre and post publication peer review of crystallographic data Keywords: data validation, peer review, publishing, checkCIF, CIF Data scrutiny in IUCr journals International Union of Crystallography, Chester, United Kingdom 3:50pm - 4:15pm
ID: 1142 / MS-16: 4 Theory, computation, modelling, data, standards Oral/poster MS: Pre and post publication peer review of crystallographic data Keywords: CSD, data, integrity, standards Crystallographic review - perspectives from a chemical structural database The Cambridge Crystallographic Data Centre (CCDC), Cambridge, United Kingdom 4:15pm - 4:40pm
ID: 266 / MS-16: 5 Theory, computation, modelling, data, standards Oral/poster MS: Pre and post publication peer review of crystallographic data Keywords: Protein Data Bank; structure quality; structure validation; journal policies How not to publish structural results National Cancer Institute, Frederick, MD, United States of America 4:40pm - 5:05pm
ID: 368 / MS-16: 6 All topics Oral/poster MS: Pre and post publication peer review of crystallographic data Keywords: PDB, structure quality, X-ray crystallography, proteins, nucleic acids Evolution of macromolecular model quality 1Center for Biocrystallographic Research, Institute of Bioorganic Chemistry, Polish Academy of Sciences, Poznan, Poland; 2Institute of Computing Science, Poznan University of Technology, Poznan, Poland; 3Department of Molecular Physiology and Biological Physics, University of Virginia, Charlottesville, USA; 4Synchrotron Radiation Research Section, Macromolecular Crystallography Laboratory, National Cancer Institute, Argonne National Laboratory, Argonne, USA; 5Department of Crystallography, Faculty of Chemistry, A. Mickiewicz University, Poznan, Poland |
2:55pm - 5:55pm | SF-1: Software Fayre 1 Location: 221-2 Session Chair: Martin Lutz |
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4:25pm - 5:10pm
ID: 1895 / SF-1: 3 Software Fayre Oral/poster Advanced tools for charge density refinement/modelling with MoProSuite CRM2 CNRS Université de Lorraine, Vandoeuvre les Nancy, France |
3:45pm - 5:15pm | MS-15: Integrative methodologies for novel thin film structures Location: 223-4 Session Chair: David Babonneau Session Chair: Baerbel Krause Invited: Jolien Dendooven (Belgium), Byeongdu Lee (USA) |
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3:45pm - 3:50pm
ID: 1727 / MS-15: 1 Introduction Oral/poster Introduction to session 3:50pm - 4:20pm
ID: 1002 / MS-15: 2 Physics and fundamental crystallography Invited lecture to session MS: Integrative methodologies for novel thin film structures Keywords: nanoparticles, nucleation, ALD, GISAXS, in situ In situ study of noble metal atomic layer deposition processes using grazing incidence small angle X-ray scattering 1Ghent University, Dept. of Solid State Sciences, COCOON Group, Krijgslaan 281/S1, 9000 Gent, Belgium; 2ALBA Synchrotron Light Source, SWEET-NCD Beamline, Carrer de la Llum 2-26, 08290 Cerdanyola del Vallès, Spain; 3Synchrotron SOLEIL, SixS Beamline, L’Orme des Merisiers, Saint-Aubin, BP48, 91192 Gif-sur-Yvette, France; 4ESRF European Synchrotron, DUBBLE Beamline BM26, Avenue des Martyrs, CS40220, 38043 Grenoble, France 4:20pm - 4:50pm
ID: 1349 / MS-15: 3 Physics and fundamental crystallography Invited lecture to session MS: Integrative methodologies for novel thin film structures Keywords: block copolymer; GISAXS; electron density map; gyroid; morphology; phase retrieval Symmetry-breaking in double gyroid block copolymer film 1Department of Chemical and Biomolecular Engineering, Yonsei University, Republic of Korea; 2KU-KIST Graduate School of Converging Science and Technology, Korea University, Republic of Korea; 3Advanced Materials Division, Korea Research Institute of Chemical Technology, Republic of Korea; 4Argonne National Laboratory, Lemont, United States of America; 5Department of Integrative Energy Engineering, Department of Biomicrosystem Technology, and KU Photonics Center, Korea University, Republic of Korea 4:50pm - 5:10pm
ID: 1134 / MS-15: 4 Physics and fundamental crystallography Oral/poster MS: Integrative methodologies for novel thin film structures Keywords: total scattering, gipdf, grazing incidence pdf, tfpdf Growth studies of thin films with total scattering in real time 1Department of Chemistry & iNANO, Aarhus University, Aarhus C, Denmark; 2PETRA III, Deutsches Elektronen-Synchrotron (DESY), Hamburg, Germany |
5:10pm - 6:10pm | Afternoon break 1: Poster session A1, exhibition, coffee/tea Location: Exhibition and poster area |
5:10pm - 6:10pm | Poster - 01 Bioinformatics: Structural bioinformatics Session Chair: Jiri Cerny Session Chair: Bohdan Schneider Session Chair: Janusz Marek Bujnicki
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ID: 1928
/ Poster - 01 Bioinformatics: 1
Poster session abstracts Poster Poster session abstracts ID: 1390
/ Poster - 01 Bioinformatics: 2
Biological and macromolecular crystallography Oral/poster MS: Structural bioinformatics, Structural bioinformatics Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: Molecular Replacement, Ab initio, MrParse, AlphaFold2 Exploiting new generation ab initio and homology models from databases for MR 1Institute of Integrative Biology, University of Liverpool, Liverpool L69 7ZB, England; 2STFC, Rutherford Appleton Laboratory, Research Complex at Harwell, Didcot OX11 0FA, England ID: 989
/ Poster - 01 Bioinformatics: 4
Biological and macromolecular crystallography Oral/poster MS: Structural bioinformatics, Structural bioinformatics Keywords: CH-π interaction, protein-carbohydrate binding, bioinformatics, aromatic amino acids The analysis of CH-π interaction in protein–carbohydrate binding 1Central European Institute of Technology, Masaryk University, Kamenice 5, 625 00 Brno, Czech Republic; 2National Centre for Biomolecular Research, Masaryk University, Kamenice 5, 625 00 Brno, Czech Republic; 3Institute of Chemistry, Slovak Academy of Sciences, Dubravska cesta 9, 845 38 Bratislava, Slovak Republic; 4Department of Biochemistry, Faculty of Science, Masaryk University, Kotlarska 2, 611 37 Brno, Czech Republic ID: 1297
/ Poster - 01 Bioinformatics: 5
Biological and macromolecular crystallography Oral/poster MS: Structural bioinformatics Keywords: Beta-turns, peptides, peptoids, CO...CO interactions On the role of CO…CO interactions in the classification of beta-turns. University of Salerno, Fisciano, Italy ID: 742
/ Poster - 01 Bioinformatics: 6
Bursary application Oral/poster MS: Structural bioinformatics, Structural biology of receptors, signaling and membrane proteins Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: BRCA2, Brest cancer predisposing mutations, Biophysics, Molecular Dynamics Simulations Structural Characterization of missense mutation identified in BRCA2 using Comparative Biophysical and Dynamics Studies 1Advanced Centre for Treatment Research and Education in Cancer, Kharghar, Navi Mumbai, India; 2Homi Bhabha National Institute, Mumbai, India; 3Alberta RNA Research and Training Institute, Department of Chemistry and Biochemistry, University of Lethbridge, 4401 University Drive, Lethbridge, AB T1K 3M4, Canada Bibliography
1. Structural and functional assessment of mutations identified in different breast cancer genes, Neha Mishra, Mudassar Ali Khan, Ekaterina S. Kuligina, Syed Hasan and Ashok K. Varma, Conference: Proceedings: AACR Annual Meeting 2020; April 27-28, 2020 and June 22-24, 2020; Philadelphia, PA DOI: 10.1158/1538-7445.AM2020-5457 2. Structural characterization of BRCA2 functional domain, M. A. Khan, P. Panda, M. .Q. Siddiqui, S. K. Hasan and A. K. Varma December 2017 Acta Crystallographica Section A: Foundations and Advances 73(a2):C1449-C1449 DOI: 10.1107/S205327331708127X 3. Studies of protein-protein interactions in Fanconi anemia pathway to unravel the DNA interstrand crosslink repair mechanism, Mohd Qadir Siddiqui, Yogendra S. Rajpurohit, Pankaj S. Thapa, Ganesh Kumar Maurya, Kuheli Banerjee, Mudassar Ali Khan, Pragnya Panda, Syed K. Hasan, Nikhil Gadewal, Hari S. Misra, Ashok K. Varma, International Journal of Biological Macromolecules, DOI: 10.1016/j.ijbiomac.2017.05.166 4. Ribosomal protein P2 localizes to the parasite zoite-surface and is a target for invasion inhibitory antibodies in Toxoplasma gondii and Plasmodium falciparum, Rajagopal Sudarsan, Reshma Korde Chopra, Mudassar Ali Khan, and Shobhona Sharma, Parasitology International, https://doi.org/10.1016/j.parint.2014.08.006 ID: 1290
/ Poster - 01 Bioinformatics: 7
Methods and instruments Oral/poster MS: Validation of cryoEM structures and maps, Recent advances in electron crystallography techniques Keywords: Symmetry, Cryo-EM De novo detection of symmetry in cryo-EM density maps 1Czech Academy of Sciences, Prague, Czech Republic; 2MRC Laboratory of Molecular Biology ID: 823
/ Poster - 01 Bioinformatics: 8
Theory, computation, modelling, data, standards Oral/poster MS: Crystal structure prediction, Structural bioinformatics Keywords: Evolutionary covariance; Contact prediction; Structural bioinformatics; Macromolecular interfaces; Quaternary structure PISACov: Expanding jsPISA with evolutionary covariance data to better determine protein quaternary state from a crystal structure 1ISMIB, University of Liverpool, Liverpool, United Kingdom; 2UKRI-STFC, Rutherford Appleton Laboratory, Didcot, United Kingdom ID: 911
/ Poster - 01 Bioinformatics: 9
Theory, computation, modelling, data, standards Oral/poster MS: Structural bioinformatics Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics) Keywords: structural annotations, knowledge base PDBe-KB: a community-driven resource for structural and functional annotations EMBL-EBI, Hinxton, United Kingdom ID: 831
/ Poster - 01 Bioinformatics: 10
Theory, computation, modelling, data, standards Oral/poster MS: Structural bioinformatics Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics), General (if it does not fit to any specific topics nor areas) Keywords: protein engineering, evolutionary algorithms, molecular modeling, Rosetta, structural bioinformatics EvoDock: Optimization of protein-ligand binding interfaces 1University of Hamburg; 2Bielefeld University ID: 1600
/ Poster - 01 Bioinformatics: 11
Poster sessions Poster Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics), Structural bioinformatics Keywords: protein-ligand complexes, receptors, molecular dynamics, ligand binding, mutant receptors Effects of mutations in the NMDA receptor GluN1 subunit on binding and dynamics: a computational approach 1Sydney Pharmacy School, Faculty of Medicine and Health, The University of Sydney, NSW 2006, Australia; 2Brain and Mind Centre, The University of Sydney, Camperdown, NSW 2050, Australia; 3Australian Nuclear Science and Technology Organisation, New Illawarra Road, Lucas Heights, NSW 2234, Australia ID: 1596
/ Poster - 01 Bioinformatics: 13
Theory, computation, modelling, data, standards Poster MS: Structural bioinformatics Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics) Keywords: IUCr2020, abstracts, rotamer, side-chain The rotag library: generating protein structure-specific side-chain rotamer libraries Vilnius University Life Sciences Center, Saulėtekio al. 7, 10257 Vilnius, Lithuania ID: 1525
/ Poster - 01 Bioinformatics: 14
Biological and macromolecular crystallography Poster MS: Structural bioinformatics Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: IUCr2021; incomplete data; Patterson positivity; histogram; scaling Patterson positivity combined with statistical matching can estimate unobserved intensities University of Copenhagen, Copenhagen, Denmark ID: 1416
/ Poster - 01 Bioinformatics: 15
Theory, computation, modelling, data, standards Poster MS: Structural bioinformatics Posters only: General (if it does not fit to any specific topics nor areas) Keywords: Molecular dynamics simulation, Niemann-Pick disease type C (NPC) disease How the point mutation of NPC1 can affect the cholesterol transport efficiency : Molecular dynamics study 1Seoul National University, Seoul, Korea, Republic of (South Korea); 2Sejong University, Seoul, Korea, Republic of (South Korea) ID: 1585
/ Poster - 01 Bioinformatics: 16
Poster sessions Poster Posters only: Structural bioinformatics Keywords: protein topology, graph theory, large structures; structural bioinformatics Modeling large protein structures as graphs for automated analysis of their topology Molecular Bioinformatics, Goethe-University, Frankfurt am Main, Germany ID: 728
/ Poster - 01 Bioinformatics: 17
Bursary application Oral/poster MS: Structural bioinformatics, Structural biology of receptors, signaling and membrane proteins, Structural biology of enzymes, mechanism and regulation, Structural bioinformatics, Structural biology against coronavirus/covid-19 Keywords: SARS-CoV-2, Furin; Repurposed drugs, Molecular docking, Molecular dynamics. Investigation of Furin inhibition to block SARS-CoV-2 spike protein cleavage and Structural stability via molecular docking and molecular dynamics simulations Laboratory of Biocystallography and Computational Molecular Biology, Department of Physics, Periyar University, Salem-636 011, India. Bibliography
1.Jaganathan Ramakrishnan, Saravanan Kandasamy, Ancy Iruthayaraj, Sivanandam Magudeeswaran, Kalaiarasi Chinnasamy & Kumaradhas Poomani (2021) Strong Binding of Leupeptin with TMPRSS2 Protease May Be an Alternative to Camostat and Nafamostat for SARS-CoV-2 Repurposed Drug : Evaluation from Molecular Docking and Molecular Dynamics Simulations. Applied Biochemistry and Biotechnology. ID: 1823
/ Poster - 01 Bioinformatics: 18
Biological and macromolecular crystallography Poster MS: Structural bioinformatics Keywords: hydration, data mining, crystallography, proteins, nucleic acids The first hydration layer around biomolecules is site-specific Institute of Biotechnology, Vestec near Prague, Czech Republic ID: 1861
/ Poster - 01 Bioinformatics: 19
Theory, computation, modelling, data, standards Poster MS: Structural bioinformatics Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics) Keywords: Cytochrome P450, substrate channel, molecular dynamics simulation, small-to-medium-angle X-ray scattering, neutron contrast variation scattering Probing Protein Structures in Solution by Molecular Dynamics Simulation and Small-Angle X-ray Scattering 1Department of Chemistry, Fu Jen Catholic University, Xinzhuang 24205, Taiwan; 2National Deuteration Facility, Australian Nuclear Science and Technology Organisation, Lucas Heights, NSW 2234, Australia; 3National Synchrotron Radiation Research Center, Hsinchu Science Park, Hsinchu 30076, Taiwan; 4Department of Chemical Engineering, National Tsing Hua University, Hsinchu 30013, Taiwan; 5Department of Chemistry, National Taiwan University, Taipei City 10617, Taiwan |
5:10pm - 6:10pm | Poster - 02 Drug design: Drug design Session Chair: Begoña Heras Session Chair: Anton V. Zavialov
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ID: 1929
/ Poster - 02 Drug design: 1
Poster session abstracts Poster Poster session abstracts ID: 1215
/ Poster - 02 Drug design: 2
Biological and macromolecular crystallography Oral/poster MS: Fragment screening - 1 project, 100 datasets, Structure guided drug design and antibiotic resistance targets, Structural biology of enzymes, mechanism and regulation, Structural biology against coronavirus/covid-19 Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: SARS-CoV-2 Mpro; X-ray crystallography; 3C-like protease; Drug discovery; Kinetic assay Fragment Based Drug Discovery of SARS-CoV-2 Main Protease University College London, London, United Kingdom ID: 132
/ Poster - 02 Drug design: 3
Bursary application Oral/poster MS: Novel techniques and insights into in vitro and in situ crystallisation for X-ray and electron diffraction, Structure guided drug design and antibiotic resistance targets, Structural biology of enzymes, mechanism and regulation, Time-resolved phase evolution, interaction & crystallization in soft matter: Integrative approaches, Macromolecular machines and hybrid methods to crystallography Posters only: Hot structures of biological importance, Macromolecular and biological crystallography (if it does not fit to any specific topics), Methods, instrumentation (if it does not fit to any specific topics), Theory, computation, modeling, data, standards (if it does not fit to any specific topics) Keywords: teichoic acids, FmtA, Staphylococcus aureus, penicillin-recognizing proteins. Repurposing an ancient protein core structure: structural studies on FmtA, a novel esterase of Staphylococcus aureus 1Department of Biotechnology, IIT Roorkee, Roorkee, India; 2Department of Biology,York University, 4700 Keele Street, Toronto, Canada Bibliography
1.Poonam Dhankhar1#, Vikram Dalal1#, Dasantila Golemi-Kotra2, and Pravindra Kumar1*. In-silico approach to identify novel potent inhibitors against Grar of S. aureus. Frontiers in Bioscience. # Person Equal contribution. Accepted 2.Gunjan Saini#, Vikram Dalal#, Brajesh Kumar Savita, Nidhi Sharma, Pravindra Kumar, and Ashwani Kumar Sharma*. Molecular docking and dynamic approach to virtual screen inhibitors against Esbp of Candidatus Liberibacter asiaticus. Journal of Molecular Graphics and Modelling. 92 (Nov. 2019): 329-340. # Person Equal contribution. https://www.ncbi.nlm.nih.gov/pubmed/31446203 3.Vikram Dalal1, Pramod Kumar1, Gaddy Rakhaminov2, Aneela Qamar2, Xin Fan2, Howard Hunter2, Shailly Tomar1, Dasantila Golemi-Kotra2,* and Pravindra Kumar1* (9 August 2019). Repurposing an Ancient Protein Core Structure: Structural Studies on FmtA, a Novel Esterase of Staphylococcus aureus. Journal of Molecular Biology (2019). 431: 3107-3123 https://www.ncbi.nlm.nih.gov/pubmed/31260692 4.Anjali Malik a¶ , Vikram Dalal a¶, Serge Ankri b and Shailly Tomar*a. Structural insights into Entamoeba histolytica arginase and structure-based identification of novel non-amino acid based inhibitors as potential antiamoebic molecules. The FEBS Journal. 286 (2019): 4135-4155. ¶ Person Equal contribution. https://www.ncbi.nlm.nih.gov/pubmed/31199070 5.Pooja Kesaria#, Shivendra Pratapa#, Poonam Dhankhara#, Vikram Dalala, Manisha Mishrab, Pradyumna Kumar Singhb, Harsh Chauhana, Pravindra Kumara* Structural characterization and in-silico analysis of Momordica charantia 7S globulin for stability and ACE inhibition. Scientific Reports. Accepted. 6.Pranav Kumar1, Vikram Dalal1, Nidhi Sharma1, Sunil Kokane2, Dilip Kumar Ghosh2, Pravindra Kumar1, and Ashwani Kumar Sharma1*. Characterization of heavy metal binding properties of periplasmic metal uptake protein CLas-ZnuA2. Metallomics. In press. Accepted DOI: 10.1039/c9mt00200f 7.Pranav Kumar1, Vikram Dalal1, Amol Kokane2, Sweta Singh1, Sapna Lonare1, Harry Kaur1, Dilip Kumar Ghosh2, Pravindra Kumar1, and Ashwani Kumar Sharma1* Mutation studies and structure-based identification of potential inhibitor molecules against periplasmic amino acid binding protein of Candidatus Liberibacter asiaticus (CLasTcyA). International Journal of Biological Macromolecules. (In Press) doi: 10.1016/j.ijbiomac.2019.09.250 8.Neha Singh, Vikram Dalal and Pravindra Kumar*. Molecular docking and simulation analysis for elucidation of toxic effects of Dicyclohexyl phthalate (DCHP) in glucocorticoid receptor-mediated adipogenesis. Molecular Simulation. 46:1, (02 Sep 2019), 9-21, https://doi.org/10.1080/08927022.2019.1662002 9.Neha Singh, Vikram Dalal, Vijay Kumar, Monica Sharma and Pravindra Kumar* (July 2019). Characterization of phthalate reductase from Ralstonia eutropha CH34 and in silico study of phthalate dioxygenase and phthalate reductase interaction. Journal of Molecular Graphics and Modelling. 90: 161-170. https://www.ncbi.nlm.nih.gov/pubmed/31085500 10.Gunjan Saini, Nidhi Sharma, Vikram Dalal, Ashish Warghane, Dilip Kumar Ghosh, Pravindra Kumar, Ashwani Kumar Sharma* (Nov 2018). The analysis of subtle internal communications through mutation studies in periplasmic metal uptake protein CLas-ZnuA2. Journal of Structural Biology. 204 (2): 228-239. https://www.ncbi.nlm.nih.gov/pubmed/30125692. 11.Shatakshi Pandit, Vikram Dalal, and Girish Mishra* (July 2018). Identification of novel Phosphatidic acid binding domain on Sphingosine kinase 1 of Arabidopsis thaliana. Plant Physiology and Biochemistry 128: 178-184. https://www.ncbi.nlm.nih.gov/pubmed/29783183. 12.Neha Singh, Vikram Dalal and Pravindra Kumar* (March 2018). Structure based mimicking of Phthalic acid esters (PAEs) and inhibition of hACMSD, an important enzyme of the tryptophan kynurenine metabolism pathway. International Journal of Biological Macromolecules 108: 214-224. https://www.ncbi.nlm.nih.gov/pubmed/29217180. 13.Neha Singh, Vikram Dalal, Jai Krishna Mahto and Pravindra Kumar* (Sep 2017). Biodegradation of Phthalic acid esters (PAEs) and in silico structural characterization of mono-2-ethylhexyl phthalate (MEHP) hydrolase on the basis of close structural homolog. Journal of Hazardous Materials 338: 11–22. https://www.ncbi.nlm.nih.gov/pubmed/28531656. ID: 1163
/ Poster - 02 Drug design: 4
Biological and macromolecular crystallography Poster MS: Structure guided drug design and antibiotic resistance targets Keywords: Antibiotic resistance, endolysin, ESKAPE Studies of LysSi3, a Gram-negative targeting endolysin with broad bactericidal activity. 1Laboratory of Structural Chemistry, Institute of Chemistry, Faculty of Science, University of South Bohemia in České Budějovice, Czech Republic; 2N.F. Gamaleya National Research Centre for Epidemiology and Microbiology, Ministry of Health of the Russian Federation, 123098 Moscow, Russia. ID: 1448
/ Poster - 02 Drug design: 5
Biological and macromolecular crystallography Oral/poster MS: Structure guided drug design and antibiotic resistance targets Posters only: Hot structures of biological importance Keywords: Thalidomide, IMiDs, Celebron, C2H2 zinc finger, E3-ubiquitin ligase Structural insight into the degradation selectivity of C2H2 zinc finger by thalidomide metabolite 1Graduate School of Agricultural and Life Sciences, The University of Tokyo; 2Proteo-Science Center, Ehime University; 3Life Science and Applied Chemistry, Graduate School of Engineering, Nagoya Institute of Technology ID: 1604
/ Poster - 02 Drug design: 6
Biological and macromolecular crystallography Poster MS: Structure guided drug design and antibiotic resistance targets, Structural biology of enzymes, mechanism and regulation Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: ATPase cycle, Kinesin, CENP-E Structure determination of the motor domain of centromere associated protein E 1Faculty of Pharmaceutical Sciences, Tokyo University of Science; 2Center for Drug Discovery, Graduate School of Pharmaceutical Sciences, University of Shizuoka ID: 1663
/ Poster - 02 Drug design: 7
Biological and macromolecular crystallography Oral/poster MS: Structure guided drug design and antibiotic resistance targets, Structural biology of enzymes, mechanism and regulation, Structural biology against coronavirus/covid-19 Keywords: Mpro, viral protease, SARS-CoV-2, drug development, X-ray crystallography Structural studies towards the development of an oral main protease (Mpro) inhibitor to treat SARS-CoV-2 infection 1Department of Biochemistry, University of Alberta, Edmonton, Canada; 2Li Ka Shing Institute of Virology, University of Alberta, Edmonton, Alberta, Canada; 3Li Ka Shing Applied Virology Institute, University of Alberta, Edmonton, Alberta, Canada, |
5:10pm - 6:10pm | Poster - 03 Structure prediction: Crystal structure prediction Session Chair: Qiang Zhu
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ID: 1930
/ Poster - 03 Structure prediction: 1
Poster session abstracts Poster Poster session abstracts ID: 758
/ Poster - 03 Structure prediction: 2
Theory, computation, modelling, data, standards Oral/poster MS: Crystal structure prediction, Data-driven discovery in crystallography Keywords: Force Field, Machine Learning, Gibb's Energy, Crystal Structure Predicition Machine Learning on Experimental Crystal Structures to parametrize Models of the Gibbs Energy in Computational Crystallography 1CRS4, Pula, Italy; 2FlexCryst, Uttenreuth, Germany ID: 915
/ Poster - 03 Structure prediction: 3
Chemical crystallography, crystal structures Poster MS: Crystal structure prediction, Porous framework materials for gas adsorption/separation, Function and application of porous crystals Keywords: Porous organic cages, modelling, coarse graining Predicting the packing behaviour of porous organic cages Department of Chemistry, Imperial College London, Molecular Sciences Research Hub, White City Campus, London, W12 0BZ, UK ID: 859
/ Poster - 03 Structure prediction: 4
Theory, computation, modelling, data, standards Oral/poster MS: Crystal structure prediction, Handling of big data in crystallography, Data-driven discovery in crystallography Keywords: Machine Learning, Solvent Prediction, CSD, big data Come for the drug, stay for the solvent! The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB1 2EZ, UK ID: 1602
/ Poster - 03 Structure prediction: 5
Chemical crystallography, crystal structures Poster MS: Crystal structure prediction Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: Metal-nucleotide interactions, ternary complex, coordination polymer, single crystal structure Structural characterization of Cu-tpy-nucleotide ternary complexes Indian Institute of Science, Bengaluru, India |
5:10pm - 6:10pm | Poster - 04 Photochemistry: Solid state photo chemistry
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ID: 1931
/ Poster - 04 Photochemistry: 1
Poster session abstracts Poster Poster session abstracts ID: 518
/ Poster - 04 Photochemistry: 2
Bursary application Poster MS: Quantum crystallography in materials science, Solid state reactions and dynamics Posters only: Solid state photochemistry - reactions, luminescence, optical property, etc Keywords: photocrystallography; coordination compounds; nitro group isomerisation Combined structural and spectroscopic investigations of a series of photo- and thermoswitchable trinitrocobalt(III) coordination compounds in the solid state Chemistry Department, University of Warsaw, Warsaw, Poland Bibliography
[1] Chun H.; Bernal I. (2001) Crystal Growth & Design 1, 67-72 [2] Granthe I.; Nordin E. (1979) Inorganic Chemistry 18, 1109-1116 ID: 658
/ Poster - 04 Photochemistry: 3
Bursary application Oral/poster Posters only: Physical and fundamental crystallography (if it does not fit to any specific topics) Keywords: Ferrite, Powder XRD, Reitveld refinement, Raman, and FTIR Structural characterization and cation distribution of Cr3+ substituted cobalt ferrite 1Department of Physics, Bangladesh University of Engineering and Technology, Dhaka 1000, Bangladesh; 2Departments of Chemistry and Physics, Gono Biishwabidyalay, Savar, Dhaka-1344, Bangladesh Bibliography
List of Publications: 1.Islam, M. A., Ahsan, M.Z., Satter, S.S, M. A. A. Bally, M.A.A., and Khan, F.A., Structural and magnetic properties of ball-milled powders of (Fe1−xMnx)75P15C10 met-glass, AIP Adv., 11(2), 025036, 2021. 2.Ahsan, M.Z., Islam, M. A. and Khan, F.A., Tunability of ac Conductivity in Manganese doped Cobalt ferrite Nanoparticles, Results Phys., 21, 103782, 2021. 3.M. A. A. Bally, Ahsan, M.Z., Islam, M. A. and Khan, F.A., Magnetic properties of La0. 55CaxSr0.45-xMnO3 perovskite manganite, Results Phys., 21, 103800, 2021. 4.Ahsan, M. Z., Islam, M. A., Bally, A. A., and Khan, F. A., Spectroscopic analysis for electric and magnetic properties of manganese doped cobalt nanoferrite, Results Phys.,17, 103172, 2020. 5.Ahsan, M.Z., Islam, M. A., and Khan, F.A., Effects of sintering temperature on ac conductivity, permittivity, and permeability of manganese doped cobalt ferrite nanoparticles, Results Phys., 19, 103402, 2020. 6.M. A. A. Bally, Ahsan, M.Z., Islam, M. A., Alam, M.K., and Khan, F.A., Magnetic, magnetocaloric, and dielectric properties of polycrystalline perovskite La0.7Ca0.2Pb0.1CoO3, AIP Adv. 10, 015033, 2020. 7.Islam, M. A., and Ahsan, M.Z., Plausible Approach for Rapid Detection of SARS-CoV-2 Virus by Magnetic Nanoparticle Based Biosensors, Am. J. Nanosci., 6(2), 6-13, 2020. (COVID-19 related) 8.Islam, M. A., and Ahsan, M.Z., Possible Therapeutic Approach Against Covid-19 by Application of Magnetic Field, Am. J. Nanosci., 6(3), 18-23, 2020. (COVID-19 related) 9.Islam, M. A., Ahsan, M. Z., Khan, F. A., and Bally, A. A., Influence of manganese substitution on magnetoresistance and magnetic properties of (Fe1-xMnx)75P15C10 alloy ribbons, J. Non-Cryst. Solids, 521, 119473, 2019. 10.Islam, M.A., Momin, M.A. and Nesa, M., Effect of Fe doping on the structural, optical and electronic properties of BaTiO3: DFT based calculation, 60, 731-738, 2019. 11.Ahsan, M.Z., Khan, F.A., and Islam, M. A., Frequency and temperature dependent intrinsic electric properties of manganese doped cobalt ferrite nanoparticles, Results Phys., 14, 102484, 2019. 12.Ahsan, M.Z., Khan, F.A., and Islam, M. A., Frequency and Temperature Dependent Dielectric and Magnetic Properties of Manganese Doped Cobalt Ferrite Nanoparticles, J. Electron. Mater., 48(12), 7721-7729, 2019. 13.Ahsan, M.Z., and Islam, M. A., A Theoretical Approach: Effects of Mn Substitution in Cobalt Ferrite, Am. J. Appl. Sci. Res. 56-61, 2019. 14.Bally, M. A. A., Khan, F. A., and Islam, M.A., Study of A-site disorder dependent structural properties and magnetic ordering in polycrystalline perovskite Sm0.5Ca0.5−xSrxMnO3, J. Phys. Commun. 3, 105012, 2019. 15.Ahsan, M.Z., Ahsan, Pk. M.A., Islam, M.A., and Asif. P.K., Structural and electrical properties of copper doped lanthanum manganite NPs, Results Phys., 15, 102600, 2019. 16.Ahsan, M.Z., Khan, F.A., Islam, M. A., Tabassum, T., and Alam, M.K., Study on AC permeability and permittivity of manganese doped cobalt ferrite nanoparticles, J. Phys. Commun. 2 105008, 2018. 17.Ahsan, M.Z., Khan, F.A., and Islam, M. A., Influence of Milling Time on Structural and Electromagnetic Properties of Manganese Doped Cobalt Ferrite Nanoparticles, Int. J. Mat. Sci. App. 7(6), 199-208, 2018. 18.Ahsan, M.Z., Khan, F.A., Ahsan, P.K., and Islam, M. A., Exploiting of magnetocaloric effect from manganese doped cobalt ferrite nanoparticles for low temperature applications, Int. J. Res. Tech. Eng. Mang. 2(12), 43-46, 2018. Article on extra activity in the field of medicine 19.Md. Aminul Islam, Role of Lachesis and Gripp Heel in the Treatment of COVID-19, Homoeopathic Links, 33(3), 233-234, 2020. (COVID-19 related) And five manuscripts are now in under review, one of them is waiting for final evaluation. Conference and Workshops 1.Islam, M. A., Ahsan, M. Z., and Khan, F. A., Structural Phase Transition with Magnetic Properties of Powder form of (Fe1-xMnx)75P15C10 Alloy Ribbon via the Ball-milled Technique, Flash, and Poster presentation, AsCA-2019, Singapore. 2.Ahsan, M. Z., Islam, M. A., and Khan, F. A., Spectroscopic analysis for electric and magnetic properties of manganese doped cobalt nanoferrite, Poster presentation, AsCA-2019, Singapore. 3.Islam, M. A., Ahsan, M. Z., and Khan, F. A., a physics based research approach: role of magnetocaloric effect in the sustainable development, CESSD2019, 4.Ahsan, M. Z., Islam, M. A., and Khan, F. A. Improvement of Renewable Energy Device Efficiency using spinel ferrites, CESSD2019, Bangladesh, 5.Islam, M.A., and Khan, F.A., Change of magnetic properties of (Fe1-xMnx) 75P15C10 amorphous alloys ribbon, IUCr-2017, India. 6.Md. Aminul Islam, XRD Theory, Applications and Data Analysis, Malvern Panalytical, 6-7 August-2020. And more than 10 local conference and more than 100 seminar both online and physical. ID: 640
/ Poster - 04 Photochemistry: 4
Bursary application Oral/poster MS: Total scattering, New applications of coherent scattering Keywords: strain relaxation processes, threading dislocations, coalescence processes. Strain analysis of SiNWs-GQDs core-shell heterostructures National Institute of Microtehnologies, Bucharest, Bucharest, Romania Bibliography
1. Romanitan, C., Mihalache, I., Tutunaru, O, Pachiu, C. (2021) Effect of the lattice mismatch on threading dislocations in heteroepitaxial GaN layers revealed by X-ray diffraction, J.Alloys Compd. 858, 157723. 2. Mouratis, K., Tudose, I.V., Bouranta A., Pachiu, C., Romanitan, C., Tutunaru, O., Couris, S., Koudoumas, E., Suchea, M., (2020) Annealing Effect on the Properties of Electrochromic V2O5 Thin Films Grown by Spray Deposition Technique. Nanomaterials 10 (12), 2397. 3. Romanitan, C., Kusko, M., Popescu, M., Varasteanu, P., Radoi, A., Pachiu, C. (2019) Unravelling the strain relaxation processes in silicon nanowires by X-ray diffraction, J. Appl. Crystallogr., 52, 1077-1086. 4. Romanitan, C., Varasteanu, P., Mihalache I., Culita, D., Somacescu, S., Pascu, R., Tanase, E., Eremia S., Boldeiu A., Simion, M., Radoi, A., Kusko, M. (2018) High-performance solid state supercapacitors assembling graphene interconnected networks in porous silicon electrode by electrochemical methods using 2,6-dihydroxynaphthalen, Sci. Rep. 8, 9654. 5. Romanitan, C., Gavrila, R., Danila, M. (2017) Comparative study of threading dislocations in GaN epitaxial layers by nondestructive methods, Mat. Sci. Semicon. Proc. 57, 32-38. 6. Romanitan, C. (2017) Correlation between threading dislocations in highly mismatched GaN heteroepitaxial layers, Solid State Comm. 268, 51-55. 7. Dybala, F., Kopaczek, J., Gladysiewicz, M., Pavelescu, E.M., Romanitan, C., Ligor, O., Fontaine, C., Kudrawiec, R. (2017) Electromodulation spectroscopy of heavy-hole, light-hole, and spin-orbit transitions in GaAsBi layers at hydrostatic pressure, Appl. Phys. Lett. 111, 192104. 8. Mihalache, I., Radoi, A., Pascu, R., Romanitan, C., Vasile, E., Kusko, M. (2017) Engineering graphene quantum dots for enhanced ultraviolet and visible light p-Si nanowire-based photodetector, ACS Appl. Mater. Interf. 9, 29234-29247. 9. Dragoman, M., Modreanu, M., Povey, I.M., Iordanescu, S., Aldrigo, M., Dinescu, A., Vasilache, D., Romanitan, C., Dragoman, D. (2017) Very large phase shift of microwave signals in a 6 nm Hfx Zr1− xO2 ferroelectric at±3 V, Nanotechnology 28 (38), LT04. ID: 808
/ Poster - 04 Photochemistry: 5
All topics Oral/poster MS: Structural, electronic and magnetic ordering: From fundamental physics to functionality, Structure solution and poorly crystalline materials Keywords: Infrared spectroscopy, Stereochemical analysis, Ferrocene, High-resolution FTIR Resolution of ferrocene and deuterated ferrocene conformations using dynamic vibrational IR spectroscopy 1School of Physics, The University of Melbourne, Parkville, Victoria 3010, Australia; 2Australian Synchrotron, 800 Blackburn Rd, Clayton Victoria 3168, Australia; 3Department of Chemistry and Biotechnology, Swinburne University of Technology, Hawthorn, Victoria 3122, Australia ID: 370
/ Poster - 04 Photochemistry: 6
Physics and fundamental crystallography Oral/poster MS: Structural, electronic and magnetic ordering: From fundamental physics to functionality Keywords: GaAs nanowires, nano-diffraction, in-situ MBE growth MBE growth Monitoring of a single GaAs nanowire by in-situ X-ray nano-diffraction 1University of Siegen, Siegen, Germany; 2Karlsruhe Institute of Technology (KIT), Karlsruhe, Germany; 3University of Mainz, Germany; 4St. Petersburg State University, Russia ID: 1526
/ Poster - 04 Photochemistry: 7
Physics and fundamental crystallography Poster Keywords: Keywords: functional materials, tunable properites, DFT Controlled tuning of atomistic structure in functional materials by acoustic standing waves and electric fields 1Institute of Experimental Physics, Technische Universität Bergakademie Freiberg, Leipziger Str. 23, 09599 Freiberg, Germany; 2Physics Department, Moscow State University, 119991 Moscow, Russia; 3A.V. Shubnikov Institute of Crystallography, FSRC “Crystallography and Photonics” RAS, Leninskiy Prospekt, 59, 119333 Moscow, Russia; 4Deutsches Elektronen-Synchrotron DESY, Notkestraße 85, 22607 Hamburg, Germany ID: 488
/ Poster - 04 Photochemistry: 8
Bursary application Poster MS: Complex structures of minerals and inorganic materials Posters only: Structure and phase transitions in advanced materials, Solid state photochemistry - reactions, luminescence, optical property, etc Keywords: structure; phase transitions; molybdate; luminescence; Eu3+; LEDs Structure and luminescent properties of KGd1−xEux(MoO4)2 (0≤x≤1) Lomonosov Moscow State University, Moscow, Russian Federation Bibliography
1) Article: "Influence of annealing conditions on the structure and luminescent properties of KGd1−xEux(MoO4)2 (0≤x≤1)" (https://doi.org/10.1039/C9CE01244C) 2)Thesis in International scientific conference of students and young scientists 2019 "Lomonosov" : "Effect of production conditions on the luminescent properties of K5Eu (MoO4)4 with palmerite structure" ID: 643
/ Poster - 04 Photochemistry: 9
Bursary application Poster MS: New trends in pharmaceutical materials, Crystallization mechanisms of small molecule systems Posters only: Solid state photochemistry - reactions, luminescence, optical property, etc, Physical and fundamental crystallography (if it does not fit to any specific topics), Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: Schiff base, X-ray diffraction, Luminescence, Cell testing, Catalysis. Catalytic development and medical application of transition metal complexes (Re, Co, Cu) containing novel Salicylidene Schiff bases University of the Free State, Bloemfontein, South Africa Bibliography
(1) van Dyk, H.; Jacobs, F. J. F.; Brink, A. Characterisation and crystallographic investigations of novel substituted salicylidene-based Schiff base compounds. Polyhedron, 2021, Manuscript in preparation. (2) Zoubi, W. L.; Ko, Y. G. Schiff Base Complexes and Their Versatile Applications as Catalysts in Oxidation of Organic Compounds: Part I. Appl. Organomet. Chem. 2016, 31 (3), 1–12. https://doi.org/10.1002/aoc.3574. (3) Cozzi, P. G. Metal-Salen Schiff Base Complexes in Catalysis: Practical Aspects. Chemical Society Reviews. Chem Soc Rev September 8, 2004, pp 410–421. https://doi.org/10.1039/b307853c. (4) Gupta, K. C.; Sutar, A. K. Catalytic Activities of Schiff Base Transition Metal Complexes. Coordination Chemistry Reviews. Elsevier July 1, 2008, pp 1420–1450. https://doi.org/10.1016/j.ccr.2007.09.005. (5) Abu-Dief, A. M.; Mohamed, I. M. A. A Review on Versatile Applications of Transition Metal Complexes Incorporating Schiff Bases. Beni-Suef Univ. J. Basic Appl. Sci. 2015, 4 (2), 119–133. https://doi.org/10.1016/j.bjbas.2015.05.004. (6) Wu, D.; Sedgwick, A. C.; Gunnlaugsson, T.; Akkaya, E. U.; Yoon, J.; James, T. D. Fluorescent Chemosensors: The Past, Present and Future. Chemical Society Reviews. Royal Society of Chemistry December 7, 2017, 46, 7105–7123. https://doi.org/10.1039/c7cs00240h. (7) Brink, A.; Kroon, R. E.; Visser, H. G.; Van Rensburg, C. E. J.; Roodt, A. Designing Model Imino Bifunctional Chelators for Radiopharmaceuticals- in Vitro Antitumor Activity, Photoluminescence and Structural Analysis. New J. Chem. 2018, 42 (7), 5193–5203. https://doi.org/10.1039/c7nj04208f. (8) Negri, L. B.; Martins, T. J.; Ramos, L. C. B.; da Silva, R. S. Nitric Oxide Derivative Ruthenium Compounds as NO-Based Chemotherapeutic and Phototherapeutic Agents. Nitric Oxide Donors Nov. Biomed. Appl. Perspect. 2017, pp 1–24. https://doi.org/10.1016/B978-0-12-809275-0.00001-6. (9) Maveyraud, L.; Mourey, L. Protein X-Ray Crystallography and Drug Discovery. Molecules. MDPI AG February 25, 2020, 25 (5), 1030. https://doi.org/10.3390/molecules25051030. ID: 621
/ Poster - 04 Photochemistry: 10
Bursary application Oral/poster MS: New trends in pharmaceutical materials, Crystallization mechanisms of small molecule systems Posters only: Bio-inspired & bio-compatible materials, Solid state photochemistry - reactions, luminescence, optical property, etc, Macromolecular and biological crystallography (if it does not fit to any specific topics), Physical and fundamental crystallography (if it does not fit to any specific topics), Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: Rhenium radiopharmaceutical, NO-Bidentate ligand, Substitution kinetics, Crystallography, Protein coordination Understanding small rhenium molecules kinetically and structurally in a macromolecular setting University of the Free State, Bloemfontein, South Africa Bibliography
Jacobs, F.; Venter, G. J. S.; Brink, A. Zeitschrift für Krist. - New Cryst. Struct. 2018, 233 (2), 311–313. Jacobs, F. J. F.; Brink, A. Zeitschrift für Krist. - New Cryst. Struct. 2020, 236 (1), 253–255. Jacobs, F. J. F. FUNCTIONALISED NITROGEN BASED LIGANDS IN DINUCLEAR RHENIUM MODEL RADIOPHARMACEUTICALS, Univeristy of the Free State, 2020. ID: 131
/ Poster - 04 Photochemistry: 11
Bursary application Oral/poster MS: Nanocrystalline materials Posters only: Solid state photochemistry - reactions, luminescence, optical property, etc Keywords: lattice defects; XANES simulation; EXAFS; photoluminescence; thermoluminescence. Excitation energy dependent tunable emission in SrZnO2 nanophosphors 1Advanced Materials Research Lab, Department of Basic and Applied Science, Punjabi University, Patiala 147 002, Punjab, India; 2Department of Physics, Punjabi University, Patiala 147 002, Punjab, India; 3Nanophosphors Lab, Department of Physics, Amity University Haryana, Gurgaon 122 413, Haryana, India Bibliography
1. Manju, Megha Jain, Pargam Vashishtha, Sanjay Kumar, Parasmani Rajput, Govind Gupta, Ankush Vij and Anup Thakur, Excitation energy dependent switchable emission in SrZnO2 nanophosphors: XAS and luminescence studies, Journal of Materials Chemistry C (under revision). 2. Megha Jain, Manju, Ravi Kumar, Sung Ok Won, Keun Hwa Chae, Ankush Vij and Anup Thakur, Defect states and kinetic parameter analysis of ZnAl2O4 nanocrystals by X-ray photoelectron spectroscopy and thermoluminescence, Scientific Reports (accepted). 3. Manju, Megha Jain, D. Sen, Ankush Vij, Anup Thakur, Estimating Trap Distribution and Intertrap Charge Transfer in SrZnO2 Nanoparticles, Journal of Physics and Chemistry of Solids 136, 109052-109056 (2019). 4. Megha Jain, Manju, Abhiram Gundimeda, Sanjay Kumar, Akshay Kumar, Govind Gupta, Sung Ok Won, Keun Hwa Chae, Ankush Vij and Anup Thakur, Enhanced near-infrared luminescence in zinc aluminate bestowed by fuel-blended combustion approach, Journal of Alloys and Compounds 797 (2019), 148-158. 5. Megha Jain, Manju, Abhiram Gundimeda, Sanjay Kumar, Govind Gupta, Sung Ok Won, Keun Hwa Chae, Ankush Vij and Anup Thakur, Defect induced broadband visible to near-infrared luminescence in ZnAl2O4 nanocrystals, Applied Surface Science 480 (2019), 945-950. 6. Savita, Megha Jain, Manju, Ankush Vij, Anup Thakur, Impact of annealing on the structural properties of MgO nanoparticles by XRD analysis and Rietveld refinement, AIP Conference Proceedings 2093 (2019), 020024. 7. Manju, Megha Jain, Ravi Kumar, Shalendra Kumar, Anup Thakur and Ankush Vij, Structural and Photoluminescence Study of Bulk SrZnO2; AIP Conference Proceedings 1953 (2018), 060013. 8. Megha Jain, Manju, Kulwinder Singh, Akshay Kumar, Jeewan Sharma, Keun Hwa Chae, Ankush Vij and Anup Thakur, Single Step Synthesis and Characterization of ZnAl2O4 Nanoparticles; AIP Conference Proceedings 1953 (2018), 030068. 9. Varinder Kumar, Kulwinder Singh, Megha Jain, Manju, Akshay Kumar, Jeewan Sharma, Ankush Vij and Anup Thakur, Role of Cu in engineering the optical properties of SnO2 nanostructures: Structural, morphological and spectroscopic studies; Applied Surface Science 444 (2018), 552-558. ID: 440
/ Poster - 04 Photochemistry: 12
Bursary application Poster MS: Materials for energy conversion and storage, Solid state reactions and dynamics, Combining X-ray diffraction and spectroscopy to characterise materials Posters only: Solid state photochemistry - reactions, luminescence, optical property, etc, Crystallography in industry and applied sciences, Chemical crystallography, crystal structures (if it does not fit to any specific topics), General (if it does not fit to any specific topics nor areas) Keywords: photocrystallography, nickel (II) nitro complexes, photoswitchable compounds Photocrystallographic studies of novel nickel (II) nitro complex supplemented by IR spectroscopy and multi-temperature XRD experiments 1University of Warsaw, Warsaw, Poland; 2Universite de Lorraine & CNRS, Vandoeuvre-les-Nancy,France Bibliography
[1] Kamiński, R, Jarzembska, K. N., Kutyła, S. E. & Kamiński, M. (2016). J.Appl.Cryst.. 49, 1383. [2] Hatcher, L. E., Skelton, J. M., Warren, M. R. & Raithby, P. R. (2019). Acc. Chem. Res. 52, 4, 1079. ID: 271
/ Poster - 04 Photochemistry: 13
Bursary application Poster MS: Perovskites, Materials for energy conversion and storage Posters only: Solid state photochemistry - reactions, luminescence, optical property, etc Keywords: hybrid halobismuthates, crystal structure, DFT calculations, crystal engineering Hybrid halobismuthates: structure and optical properties 1D. Mendeleev University of Chemical Technology of Russia, 125047,Moscow, Russian Federation; 2National Research University Higher School of Economics, 101000, Moscow, Russian Federation; 3Institute of Organoelement Compounds of RAS, 119991, Moscow, Russian Federation; 4N. S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 119991, Moscow, Russian Federation Bibliography
1. P. A. Buikin, A. B. Ilyukhin, A. E. Baranchikov, K. E. Yorov, and V. Y. Kotov, The Relationship between the Crystal Structure and Optical Properties for Isomeric Aminopyridinium Iodobismuthates, Mendeleev Communications, 28 (2018), 490-92. 2. P. A. Buikin, A. B. Ilyukhin, N. P. Simonenko, V. K. Laurinavichyute, and V. Y. Kotov, Methyl Viologen Iodobismuthates, Polyhedron, 154 (2018), 430-35. 3. P. A. Buikin, A. Y. Rudenko, A. E. Baranchikov, A. B. Ilyukhin, and V. Y. Kotov, 1d-Bromobismuthates of Dipyridinoalkane Derivatives, Russian Journal of Coordination Chemistry, 44 (2018), 373-79. 4. V. Y. Kotov, A. B. Ilyukhin, P. A. Buikin, N. P. Simonenko, A. A. Korlyukov, A. F. Smol'yakov, K. E. Yorov, and A. V. Gavrikov, Unexpected Hydrolytic Transformation of New Type Hybrid Bromobismuthates with Methylpyrazinium Dications, Dalton Trans, 48 (2019), 7602-11. 5. V.Yu. Kotov, E.S. Safiullina, A.B. Ilyukhin, P.A. Buikin, K.P. Birin, and K.E. Yorov, Hybrid Halobismuthates: The Unusual {[Bibr6]…[Bibr5]…[Bibr6]}8- Anionic Framework, Journal of Molecular Structure, 1195 (2019), 944-48. 6. Vitalii Yu Kotov, Andrey B. Ilyukhin, Petr A. Buikin, and Khursand E. Yorov, Mixed Halide Hybrid Halobismuthates and Their in Situ Transformations, Mendeleev Communications, 29 (2019), 537-40. ID: 319
/ Poster - 04 Photochemistry: 14
Bursary application Poster MS: Complex structures of minerals and inorganic materials, New trends in pharmaceutical materials Posters only: Solid state photochemistry - reactions, luminescence, optical property, etc, Crystallography in industry and applied sciences, Chemical crystallography, crystal structures (if it does not fit to any specific topics), Theory, computation, modeling, data, standards (if it does not fit to any specific topics) Keywords: IUCr2020; Metallophilic Interactions; Optimized Computational Structures, Gold(I), Silver(I). The Manipulation Of Metal-Metal Bonding Distances By Variation Of The Size Of N-Substituents On PNP Ligand Systems University of the Free State, Bloemfontein, South Africa Bibliography
First author has no publication as of yet but he is busy completing two publications for the work done during his MSc. |
5:10pm - 6:10pm | Poster - 05 MOF: Metal-organic frameworks Session Chair: Sergei Alexandrovich Sapchenko Session Chair: Yue-Biao Zhang
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ID: 1932
/ Poster - 05 MOF: 1
Poster session abstracts Poster Poster session abstracts ID: 196
/ Poster - 05 MOF: 2
Bursary application Oral/poster MS: Crystallographic approaches for designing new framework materials (including post-synthetic modification) Keywords: cyamelurates, crystal structure, kinetic control Kinetic and thermodynamic control in assembly of rare-earth cyamelurates Moscow State University, Leninskie Gory 1, Moscow, 119991, Russian Federation Bibliography
•Kinetic control of zinc cyamelurate crystal formations. Isbjakowa A.S., Chernyshev V.V., Tafeenko V.A., Shiryaev A.A., Kudryavtsev I.K., Aslanov L.A. Structural Chemistry, 2021. (DOI: 10.1007/s11224-020-01721-7). •Synthesis and characterization of acetylurea complexes with rare-earth metal halides: Polymorphism of the praseodymium complexes. Isbjakowa A.S., Grigoriev M.S., Golubev D.V., Savinkina E.V. Journal of Molecular Structure, 2020. Vol. 1201, P. 127141. (DOI: 10.1016/j.molstruc.2019.127141). •Ammonium Cyamelurates: Synthesis and Crystalline Structures. Bushmeleva A.S., Tafeenko V.A., Zakharov V.N., Lobova A.A., Aslanov L.A. Structural Chemistry, 2018. Vol. 30, pp. 425–434. (DOI: 10.1007/s11224-018-1187-0). •Syntheses and structure of lanthanide halides complexes with bidentate amide ligands. A.S. Bushmeleva, L.Yu. Alikberova, D.V. Albov. Monograph Series of the International Conferences on Coordination and Bioinorganic Chemistry Held at Smolenice in Slovakia, 2015, Vol. 12, pp. 27–40. •Acetylcarbamide Complexes of Some Lanthanide Bromides and Chlorides: Syntheses and Structures. L.Yu. Alikberova, D.V. Al’bov, A.S. Bushmeleva, G.A. Fedorova, V.V. Kravchenko. Russian Journal of Coordination Chemistry, 2014, Vol. 40, No. 12, pp. 918–924. (DOI: 10.1134/S1070328414120021). •Acetamide Complexes of Samarium Chloride and Bromide. L.Yu. Alikberova, D.V. Al’bov, A.S. Bushmeleva, G.A. Fedorova, V.V. Kravchenko, N.S. Rukk. Vestnik MITHT, 2013, Vol. 8, No. 2, pp. 64–68. (in Russian language). •About Complex Compounds of Samarium Bromide with Urea. L.Yu. Alikberova, D.V. Al’bov, A.S. Bushmeleva, G.A. Fedorova, V.V. Kravchenko. Vestnik MITHT, 2012, Vol. 7, No. 1, pp. 19–23. (in Russian language). ID: 636
/ Poster - 05 MOF: 3
Chemical crystallography, crystal structures Oral/poster MS: Crystallographic approaches for designing new framework materials (including post-synthetic modification) Keywords: carbon framework, graphite intercalation compounds, high pressure, design of advanced materials High pressure, high temperature crystallography of graphite intercalation compounds IMPMC - Sorbonne University, Paris, France ID: 421
/ Poster - 05 MOF: 4
Bursary application Poster MS: Crystallographic approaches for designing new framework materials (including post-synthetic modification) Posters only: General (if it does not fit to any specific topics nor areas) Keywords: Nanocomposite; polystyrene; organically modified montmorillonite Polystyrene modification by cellulose derivative and organoclay 1University of Tirana, Tirana, Albania; 2Center of Techniques Studies, Ivodent Academy, Tirana, Albania; 3Department of Prosthodontics, Ivodent Academy, Tirana, Albania Bibliography
- ID: 420
/ Poster - 05 MOF: 5
Bursary application Oral/poster MS: Magnetic structures of novel and functional materials, Crystallographic approaches for designing new framework materials (including post-synthetic modification), Polymorphism and structural transformation of organic crystals from synthesis to characterization, Non-covalent interactions in crystal engineering Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: Hybrid organic-inorganic, NLO, biological properties, Dapson (DDS). SYNTHESIS, STRUCTURAL STUDY, BIOLOGICAL AND NLO PROPERTIES OF THREE NEW HYBRID COMPOUNDS OF DAPSONE 1Unité de recherche de chimie de l’environnement moléculaire et structurale URCHEMS, Constantine, Algeria; 2Laboratory of Materials, Energy and Environment UR14-ES26, University of Gafsa, 2100 Gafsa, Tunisia; 3Laboratory of Quantum and Molecular Photonics, Institut d'Alembert, École normale supérieure Paris-Saclay, 94230 Cachan, France; 44Laboratoire d’Electrochimie des Matériaux Moléculaires et des Complexes Université Sétif 1, Algérie Bibliography
Benahsene, A. H., Henchiri, R., Ennaceur, N., Carcelli, M., Merazig, H. & Bendjeddou, L. (2018). Two nitrates of dapsone: new candidates for Non-linear optical materials. Journal of Molecular Structure. Benahsene, A. H., Bendjeddou, L. & Merazig, H. (2017). Crystal structure of bis[bis(4-azaniumylphenyl) sulfone] tetranitrate monohydrate. Acta Crystallographica Section E Crystallographic Communications, 73 (11), 1721–1725. ID: 558
/ Poster - 05 MOF: 6
Bursary application Poster MS: Organic minerals, metal-organic frameworks, and metal-oxygen clusters: the emergent interface of geochemistry and crystal engineering, Porous framework materials for gas adsorption/separation Posters only: Porous materials Keywords: Metal Organic Framework, Rietveld, x-ray diffraction, Crystal Synthesis and Characterization of ZnMgMOF-74 Universidade Federal de Minas Gerais, 31270-901/ Belo Horizonte, MG , Brazil Bibliography
Figueiredo, J. A. P, "Synthesis and characterization of nanocomposites made of cobalt and polyalanine ferrites nanoparticles", MSc dissertation, Universidade Federal de Lavras, 2017 ID: 1197
/ Poster - 05 MOF: 7
Chemical crystallography, crystal structures Poster MS: Organic minerals, metal-organic frameworks, and metal-oxygen clusters: the emergent interface of geochemistry and crystal engineering Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: propanoates, carboxylate groups Crystallographic Aspects of the Propanoate Salts Institute of Physics of the Czech Academy of Sciences, Praha 8, Czech Republic ID: 1477
/ Poster - 05 MOF: 8
Chemical crystallography, crystal structures Poster MS: Organic minerals, metal-organic frameworks, and metal-oxygen clusters: the emergent interface of geochemistry and crystal engineering, Porous framework materials for gas adsorption/separation Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: powder diffraction; time-resolved measurement; porous coordination polymers Kinetics in the gas adsorption process of porous coordination polymers by time-resolved X-ray powder diffraction measurement 1Department of Physical Science, Graduate School of Science, Osaka Prefecture University, Sakai, Osaka 599-8531, Japan; 2Japan Synchrotron Radiation Research Institute (JASRI), SPring-8, Sayo, Hyogo 679-5198, Japan; 3Institute for Integrated Cell-Material Sciences (iCeMS), Kyoto University, Kyoto 606-8501, Japan ID: 1501
/ Poster - 05 MOF: 9
Poster sessions Poster Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics), Metal-organic frameworks Keywords: Porous coordination networks, Multi-interactive ligand, Guest encapsulation Multi-interactive coordination network featuring a ligand with topologically isolated p-orbitals Tokyo Institute of Technology, Tokyo, Japan ID: 1528
/ Poster - 05 MOF: 10
Materials and minerals Poster MS: Function and application of porous crystals, Catalysis: functionalized materials studied by XRD and XAFS Posters only: Porous materials Keywords: catalysis, MOF, linker, isoreticular, large pore Large pore isoreticular MOFs as tunable nanoreactors University of Antwerp, Antwerpen, Belgium ID: 1704
/ Poster - 05 MOF: 11
Poster sessions Poster Posters only: Metal-organic frameworks Keywords: antibiotics, MOFs, Calcium Nalidixic acid-Ca(II) derivatives: discrete complexes and metal-organic frameworks 1Centro de Química Estrutural, Instituto Superior Técnico, Universidade de Lisboa, Portugal; 2IST-ID, Lisbon, Portugal ID: 1679
/ Poster - 05 MOF: 12
Materials and minerals Oral/poster MS: Nanocrystalline materials, Organic minerals, metal-organic frameworks, and metal-oxygen clusters: the emergent interface of geochemistry and crystal engineering, Porous framework materials for gas adsorption/separation, Non-covalent interactions in crystal engineering, Function and application of porous crystals Keywords: Keywords: Indium-organic framework (InOF); Nitrate binding; CO2 fixation; multi-component synthesis; 2, 4, 6-trinitrophenol (TNP) Multifunctional MOFs Based on Imidazoletricarboxylic Acid for Gas Adsorption, Sensing and Catalysis Indian Institute of Technology (IIT), Kanpur, India ID: 1921
/ Poster - 05 MOF: 13
Poster sessions Poster Posters only: Porous materials, Materials for energy conversions and storage, Metal-organic frameworks, Powder diffraction Keywords: ORR, electrocatalysis, MOFs, fluorination, green chemistry Fluorination and co-doping of ZIF-8 by ball mill grinding for efficient oxygen reduction electrocatalysis 1Federal Institute for Materials research and Testing, Berlin, Germany; 2Humboldt-Universität zu Berlin, Berlin, Germany; 3Universität Bayreuth, Bayreuth, Germany ID: 1924
/ Poster - 05 MOF: 14
Poster sessions Poster Posters only: Porous materials, Metal-organic frameworks, Nanomaterials, Powder diffraction Keywords: Pair-distribution function, nanomaterial synthesis, metal-organic frameworks, solid solution Controlling nanoparticle synthesis derived from bimetallicmetal-organic frameworks 1Department of Chemistry, Stony Brook University, Stony Brook, New York 11794, United States; 2Department of Chemistry and International Institute for Nanotechnology, Northwestern University, Evanston, Illinois 60208, United States; 3Department of Chemical and Biological Engineering, Northwestern University, Evanston, Illinois 60208, United States |
5:10pm - 6:10pm | Poster - 06 Perovskites: Perovskites Session Chair: Philip Lightfoot Session Chair: Chris Ling
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ID: 1933
/ Poster - 06 Perovskites: 1
Poster session abstracts Poster Poster session abstracts ID: 836
/ Poster - 06 Perovskites: 2
Materials and minerals Oral/poster MS: Perovskites Keywords: ferroelectric perovskites, ferroelastic domains, X-ray diffraction Recognition of domain patterns using high-resolution single crystal X-ray diffraction Tel Aviv University, Tel Aviv, Israel ID: 1087
/ Poster - 06 Perovskites: 3
Materials and minerals Oral/poster MS: Perovskites Keywords: Multiferroic, Crystal structure analysis, Manganite Suppression mechanism of the ferroelectric polarization in multiferroic tetragonal perovskiteSr1/2Ba1/2MnO3 1IMRAM, Tohoku University, Sendai, Japan; 2ISIR-SANKEN, Osaka University, Ibaraki, Japan; 3ESICB, Kyoto University, Kyoto, Japan; 4Department of Physics, Osaka University, Toyonaka, Japan; 5PRESTO, Japan Science and Technology Agency, Kawaguchi, Japan; 6RIKEN Center for Emergent Matter Science, Wako, Japan; 7Tokyo College and Department of Applied Physics, University of Tokyo, Tokyo, Japan; 8JASRI SPring-8, Hyogo, Japan; 9CSRN, Graduate School of Engineering Science, Osaka University, Toyonaka, Japan ID: 1106
/ Poster - 06 Perovskites: 4
Materials and minerals Oral/poster MS: Perovskites Keywords: Rare-earth nickelates, Crystal Structure, Metal-to-Insulator transition, Charge Order, Magnetism Distortion mode anomalies at TMIT = TNin bulk PrNiO3 1Laboratory for Multiscale Materials Experiments, Paul Scherrer Institut, 5232 Villigen PSI, Switzerland; 2Laboratory for Neutron Scattering and Imaging, Paul Scherrer Institut, 5232 Villigen PSI, Switzerland; 3Swiss Light Source, Paul Scherrer Institut, 5232 Villigen PSI, Switzerland; 4Institut des Molécules et Matériaux du Mans (IMMM) - UMR 6283 CNRS, Le Mans Université, Avenue Olivier Messiaen, 72085 Le Mans, France; 5Institut Laue Langevin, 71 avenue des Martyrs, CS 20156 -38042 Grenoble CEDEX 9, France ID: 298
/ Poster - 06 Perovskites: 5
Materials and minerals Oral/poster MS: Perovskites Keywords: perovskite, scandate, elasticity, phase transition, resonant ultrasound spectroscopy Thermoelastic instabilities in rare-earth perovskites REScO3 (RE = Nd, Sm, Tb, Dy) 1Ruhr-Universität Bochum, Bochum, Germany; 2Leibniz-Institut für Kristallzüchtung, Berlin, Germany ID: 1233
/ Poster - 06 Perovskites: 6
All topics Oral/poster MS: Perovskites Keywords: hybrid lead halides, trimethylsulfoxonium, powder diffraction, solid solution, ionic defectivity Heterovalent doping of a 1D hybrid pseudo-perovskite: B site vacancy and short-range order 1Dipartimento di Fisica e Chimica “Emilio Segrè”, Università di Palermo, viale delle Scienze, 90128 Palermo; 2Istituto di Cristallografia & To.Sca.Lab., Consiglio Nazionale delle Ricerche, via Valleggio 11, 22100 Como, Italy; 3Dipartimento di Scienza e Alta Tecnologia & To.Sca.Lab., Università dell’Insubria, via Valleggio 11, 22100 Como, Italy ID: 1162
/ Poster - 06 Perovskites: 7
Materials and minerals Oral/poster MS: Perovskites Keywords: rare earth nickelates; single crystal; high-pressure; metal-to-insulator transition; antiferromagnetism Structure of the RNiO3 single crystals (R = Nd, Sm, Gd, Dy, Y, Ho, Er, Lu) 1Paul Scherrer Institut, Villigen PSI, Switzerland; 2Łukasiewicz Research Network Tele & Radio Research Institute, Warsaw, Poland; 3Institut des Molécules et Materiaux du Mans (IMMM) –UMR 6283 CNRS, Le Mans Université, Le Mans, France; 4Department of Chemistry, University of Zürich, Zürich, Switzerland ID: 486
/ Poster - 06 Perovskites: 8
Bursary application Oral/poster MS: Magnetic structures of novel and functional materials, Perovskites, 2D type crystals and their heterostructures Keywords: 2-D Perovskites; perhalogenocuprate(II); n-carboxyalkylammonium; magneto-structural relationships The magnetic-structural relationships of [CuX6]4- [X = Cl-or Br-] perovskites containing n-carboxyalkylammonium cations of various chain lengths 1Department of Chemistry, University of Pretoria, Pretoria, South Africa; 2Carlson School of Chemistry and Biochemistry,Clark University, 950 Main St., Worcester, Massachusetts, 01610, USA; 3Department of Physics,Clark University, 950 Main St., Worcester, Massachusetts, 01610, USA; 4Cr Research group, Department of Physics, University of Johannesburg, Auckland Park, Johannesburg, 2006, South Africa; 5Laboratory for Neutron Scattering and Imaging, Paul Scherrer Institut, CH-5232 Villigen PSI, Switzerland; 6Department of Chemistry and Biochemistry, University of Bern, Freiestrasse 3, Bern, Switzerland Bibliography
First publication is almost ready for submission. ID: 923
/ Poster - 06 Perovskites: 9
Materials and minerals Oral/poster MS: Perovskites, Materials for energy conversion and storage, Energy Materials Keywords: halide perovskites; semiconductors; group-subgroup relations; twinning Halide Perovskites – structural systematisation and what we learn from it. 1Helmholtz-Zentrum Berlin für Materialien und Energie, Berlin, Germany; 2Universität Potsdam, Potsdam, Germany; 3Freie Universität Berlin, Berlin, Germany ID: 739
/ Poster - 06 Perovskites: 10
Materials and minerals Oral/poster MS: Perovskites, Materials for energy conversion and storage, Complex structures of minerals and inorganic materials Keywords: Hydration, ionic conduction, hexagonal perovskite, neutron diffraction, DFT Stoichiometric molecular hydration of interstitial sites in a close-packed ionic lattice 1The University of Sydney, Sydney, Australia; 2IFW-Dresden, Dresden, Germany ID: 655
/ Poster - 06 Perovskites: 11
Materials and minerals Oral/poster MS: Perovskites, Materials for energy conversion and storage, Energy Materials Keywords: Ferroelectrics; Na0.5Bi0.5TiO3; in situ HTK-XRD; Perovskite. Effect of Bi non-stoichiometry on the crystallographic structure of Na1/2Bi1/2TiO3 1Friedrich-Alexander-Universität Erlangen-Nürnberg, Erlangen, Germany; 2Karlsruher Institut für Technologie, Karlsruhe, Germany ID: 347
/ Poster - 06 Perovskites: 12
Bursary application Poster MS: Perovskites, Disordered materials: spectroscopic and scattering techniques Special sessions: Introduction to machine learning Posters only: Physical and fundamental crystallography (if it does not fit to any specific topics) Keywords: X-ray diffraction (XRD), Perovskite manganite, Bean-Rodbell model, Raman spectroscopy, magnetization Synthesis, Structure and Simulation of magnetic disorder of doped Copper manganite La0.65 Ce0.05 Sr0.3 Mn1-x CuxO3 University of Monastir, Monastir, Tunisia Bibliography
1-Structural, magnetic and magnetocaloric effects in epitaxial La0.67Ba0.33Ti0.02Mn0.98O3 ferromagnetic thin films grown on 001-oriented SrTiO3 substrates (https://doi.org/10.1039/C6DT01914E) 2-Copper-doped lanthanum manganite La0.65Ce0.05Sr0.3Mn1−xCuxO3 influence on structural, magnetic and magnetocaloric effects (https://doi.org/10.1039/C7RA13244A ) 3-On the role of disorder produced by manganese vacancy at the B site on the structural and magnetic properties of La0.67Ba0.33Mn1-xO3 nanocrystalline (https://doi.org/10.1016/j.jallcom.2017.09.148) 4-Pr3+ doping at the A-site of La0.67Ba0.33MnO3 nanocrystalline material: assessment of the relationship between structural and physical properties and Bean–Rodbell model simulation of disorder effects (https://doi.org/10.1039/C9RA03494C ) 5-Structure, transition temperature, and magnetoresistance of titanium-doped lanthanum barium manganite epilayers onto STO 001 substrates (https://doi.org/10.1063/1.4998011) 6-Structural, magnetic, magneto-transport properties and Bean–Rodbell model simulation of disorder effects in Cr3+ substituted La0.67Ba0.33MnO3 nanocrystalline synthesized by modified Pechini method (https://doi.org/10.1039/C6RA03328H) ID: 350
/ Poster - 06 Perovskites: 13
Bursary application Oral/poster MS: Perovskites, Materials for energy conversion and storage, Complex structures of minerals and inorganic materials, 2D type crystals and their heterostructures Posters only: Structure and phase transitions in advanced materials Keywords: hyprid perovskite; photovoltaic applications; crystal structure Fascinating structure and physical properties of lead-free hybrid perovskites for multifunctional applications 1Cairo University, Giza, Egypt; 2Wigner Research Centre for Physics, Hungarian Academy of Sciences Bibliography
1.Seham K. Abdel-Aal, et al, Crystal Structure, Vibrational Spectroscopy, and Optical Properties of 1D - Organic-Inorganic Hybrid Perovskite of [NH3CH2CH(NH3)CH2]BiCl5, Acta Cryst. B75, (2019) https://doi.org/10.1107/S2052520619011314 2.Seham K. Abdel-Aal, Saad G. Mohamed Facile Synthesis of Mn3O4-rGO Nanocomposite as an Efficient Electrode Material for Supercapacitors Application, Journal of Electronic Materials accepted (2019) https://doi.org/10.1007/s11664-019-07305-4 3.Seham K. Abdel-Aal, Ahmed S. Abdel-Rahman, “Fascinating Physical Properties of 2D Hybrid Perovskite [(NH3)(CH2)7(NH3)]CuClxBr4_x, x = 0, 2 and 4” Journal of electronic materials, 48(3) (2019) 1686-1693, https://doi.org/10.1007/s11664-018-06916-7 4.Seham K. Abdel-Aal, Andrey Ionov, R.N.Mozhchil, Alim H. Naqvi, Simple Synthesis of Graphene Nanocomposites MgO-rGO and Fe2O3-rGO for multifunctional applications, Applied Physics A mat science and processing (2018), 124 (2018), P.365 5.Mohga Farid Mostafa, Shimaa Said El-khiyami, Seham K. Abdel-Aal, Structure, thermal, and impedance study of a new organic–inorganic hybrid [(CH2)7(NH3)2]CoCl4, Journal of Physics and Chemistry of Solids, (2018), (DOI: 10.1016/j.jpcs.2018.02.048) 6.Ebtesam E. Ateia, Seham K. Abdel-Aal, Asmaa Abd Allah, ”Synthesis and characterization of nonstoichiometric potassium/ magnesium nanoferrites for multifunctional applications” J Mater Sci: Mater Electron DOI: 10.1007/s10854-017-8057-1 (2018) 7.Seham K. Abdel-Aal, Ahmed S. Abdel-Rahman, Gudrun Kocher-Oberlehner, Andrey Ionov, R.N. Mozhchil, “Structure, optical studies of two-dimensional hybrid perovskite for photovoltaic applications” Acta Cryst, A73, (2017), C1116. 8.Seham K. Abdel-Aal, Ahmed S. Abdel-Rahman, “Synthesis, structure, lattice energy and enthalpy of 2D perovskite hybrid [NH3(CH2)4NH3]CoCl4, compared to [NH3(CH2)nNH3]CoCl4, n = 3 - 9, J. Cryst. Growth. 457 (2017) P 282-288. 9.Mohga Farid Mostafa, Shimaa Said El-khiyami, Seham Kamal Abdel-Aal, Crystal structure, phase transition and conductivity study of two new organic-inorganic hybrids: [(CH2)7(NH3)2]X2, X = Cl/Br, Journal of Molecular Structure 1127 (2017) P 59-73. 10.Seham K. Abdel-Aal, ‘’Synthesis, characterization, thermal, and electric properties of diammonium perovskite hybrid [NH3-(CH2)7-NH3]CaCl2Br2’’ Solid State Ionics, 303 (2017) P 29-36. 11.Paramita Mondal, Seham Kamal Abdel-Aal, Debasis Das, Sk Manirul Islam, Catalytic Activity of Crystallographically Characterized Organic–Inorganic Hybrid Containing 1,5-Di-amino-pentane Tetrachloro Manganate with Perovskite Type Structure, Catalysis letters, (2017) 147(9), 2332-2339 12.Mohga F. Mostafa, Shimaa S. El Khiyami, Seham K. Abdel-Aal, Discontinuous transition from insulator to semiconductor induced by phase change of the new organic- inorganic hybrid [(CH2)7(NH3)2]CoBr4,.Matchemphys, 199 (2017) 454-463 13.Seham K. Abdel-Aal, Gudrun Kocher-Oberlehner, Andrey Ionov, R.N. Mozhchil, “Effect of organic chain length on structure, electronic composition, lattice potential energy, and optical properties of 2D hybrid perovskites [(NH3)(CH2)n(NH3)]CuCl4 n = 2 – 9”, Applied physics A ,123 (2017) 531. 14.Seham K. Abdel-Aal, PhD thesis ‘’ Structure, thermal and electric studies of some organic- inorganic hybrids” Cairo University (2015) ID: 729
/ Poster - 06 Perovskites: 14
Bursary application Poster MS: Perovskites, Materials for energy conversion and storage, Energy Materials Posters only: Structure and phase transitions in advanced materials, Materials and minerals (if it does not fit to any specific topics), Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: IT-SSOFCs, Mixed Oxides, Perovskites, XRD, Rietveld Refinement Crystal structure of SrCo1-xMoxO3-δ (0 ≤ x ≤ 1) perovskites obtained under oxidizing and reducing conditions with potential use as electrodes for intermediate-temperature symmetrical solid-oxide fuel cells 1UNIDEF-MINDEF-CONICET, Departamento de Investigaciones en Sólidos, CITEDEF; 2ITECA-ECyT-UNSAM-CONICET, Laboratorio de Cristalografía Aplicada; 3Instituto de Investigación e Ingeniería Ambiental, 3iA-UNSAM Bibliography
• “Substrate temperature effects on the structure and properties of ZnMnO films prepared by pulsed laser deposition” Journal of Physics 792 (2017) 012058 H. Riascos, J. S. Duque, S. Orozco • “Raman spectroscopy of ZnMnO thin films grown by pulsed laser deposition” Journal of Physics 687 (2016) 012036 S. Orozco, H. Riascos, J. Uzuriaga • “ZnMnO films grown by PLD: effect of Mn concentration” Momento 51 (2015) 95 J. S. Duque, S. Orozco, H. Riascos • “Structural characteristics of ZnMnO grown by Pulsed Laser Deposition” Procedia Materials Science 9 (2015) 523 H. Riascos, S. Orozco, J. Uzuriaga ID: 1305
/ Poster - 06 Perovskites: 15
Materials and minerals Poster MS: Perovskites, Complex structures of minerals and inorganic materials, Disordered materials: spectroscopic and scattering techniques Posters only: Structure and phase transitions in advanced materials Keywords: antiferroelectrics, perovskite, incommensurate modulation, disorder, diffuse scattering Incommensurate structures of Pb(Zr,Sn)O3 1Institute of Physics of the Czech Academy of Sciences, Prague 8, Czech Republic; 2Institute of Physics, Pedagogical University, ul. Podchorążych 2, Kraków, Poland; 3Institute of Applied Physics, Military University of Technology, ul. Gen. Witolda Urbanowicza 2, 00-908 Warsaw, Poland ID: 1364
/ Poster - 06 Perovskites: 16
Materials and minerals Oral/poster MS: Perovskites Posters only: Materials and minerals (if it does not fit to any specific topics), General (if it does not fit to any specific topics nor areas) Keywords: High-resolution X-ray Diffraction, Experimental Electron Density Distribution, Minerals, QTAIM, Perovskites Experimental Electron Density Distribution and QTAIM Topological Analysis for the Perovskite Mineral: Sulphohalite – Na6(SO4)2FCl 1Department of Chemistry, Biological and Chemical Research Centre, University of Warsaw, Poland ID: 1546
/ Poster - 06 Perovskites: 17
Physics and fundamental crystallography Poster MS: Perovskites Keywords: EXAFS, anharmonicity, halide perovskite, photovoltaics Why the knowledge of the anharmonicity is important for the structural processes that govern the orthorhombic/tetragonal phase transformation in chlorine-substituted MAPbI3 1Helmholtz-Zentrum Berlin für Materialien und Energie, Berlin, Germany; 2University of Fire Prevention and Fighting, Vietnam; 3Freie Universität Berlin, Germany ID: 1587
/ Poster - 06 Perovskites: 18
Poster sessions Poster Posters only: Perovskites Keywords: perovskites, microstructure, stacking faults, ammonia decomposition, catalysis In situ structure characterization of perovskite-based catalysts Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany ID: 1677
/ Poster - 06 Perovskites: 19
Materials and minerals Poster MS: Perovskites Posters only: Crystallographic analysis of films and surfaces Keywords: pulsed-laser deposition, in-situ x-ray diffraction, growth models Pulsed-laser deposition of LuFeO3 – an in-situ x-ray diffraction study 1Charles University, Praha, Czech Republic; 2Karlsruhe Institute of Technology, Karlsruhe, Germany |
5:10pm - 6:10pm | Poster - 07 Powder: Powder diffraction - general, structure refinement
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ID: 1934
/ Poster - 07 Powder: 1
Poster session abstracts Poster Poster session abstracts ID: 1354
/ Poster - 07 Powder: 2
Chemical crystallography, crystal structures Poster MS: Ab initio powder structure analysis for polymorphism and phase transformation studies with pharmaceutical applications Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: Powder diffraction; Direct-space methods; ssNMR; ab-initio; structure solution Use of intermolecular distances from ssNMR in crystal structure determination from powder diffraction data 1Institute of Physics of the Czech Academy of Sciences, Na Slovance 2, Prague 8, 182 21, Czech Republic; 2Institute of Macromolecular Chemistry, Czech Academy of Sciences, Heyrovsky Square 2, Prague, 16206, Czech Republic; 3Department of Solid State Chemistry, University of Chemical Technology Prague, Prague 6, 166 28, Czech Republic ID: 1518
/ Poster - 07 Powder: 3
Methods and instruments Poster MS: Ab initio powder structure analysis for polymorphism and phase transformation studies with pharmaceutical applications Keywords: Crystal structure prediction; Powder X-ray crystal structure analysis; Polymorphism Structure determination of soft crystal polymorphs by using prediction technique with powder X-ray diffraction data 1CONFLEX Corporation, Tokyo, Japan; 2Information and Media Center, Toyohashi University of Technology, Toyohashi, Japan ID: 600
/ Poster - 07 Powder: 4
Theory, computation, modelling, data, standards Poster MS: Advanced methods for analysis of XAFS and crystallographic data, Handling of big data in crystallography, Data-driven discovery in crystallography Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics), General (if it does not fit to any specific topics nor areas) Keywords: XRPD, Automation, PLSR, t-SNE, Cluster Analysis Easy Automation & More Accurate Analysis with HighScore(Plus) V4. Malvern Panalytical B.V., Almelo, Netherlands, The ID: 800
/ Poster - 07 Powder: 5
Materials and minerals Oral/poster MS: Texture, strain and structure in metals and ceramics Posters only: Materials and minerals (if it does not fit to any specific topics) Keywords: solid_solutions, pigments, ceramics, Co3P2O8, Mg3P2O8 Structural characterization of MgxCo3-xP2O8 solid solutions 1University of Oviedo, Oviedo, Spain; 2Jaume I University, Castellon, Spain |
5:10pm - 6:10pm | Poster - 08 General: General interest
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ID: 1936
/ Poster - 08 General: 1
Poster session abstracts Poster Poster session abstracts ID: 749
/ Poster - 08 General: 2
General interest Oral/poster MS: Social media and new frontiers for spreading crystallographic Keywords: 3D unit cell model, space group, teaching Ducks in space groups! Students grasping 3D-arrangement of symmetry elements with hands-on models Institut für Anorganische Chemie, Georg-August-Universität Göttingen, 37077 Göttingen, Germany ID: 1482
/ Poster - 08 General: 3
Special Sessions Oral/poster Special sessions: Online crystallography: Tools, apps and web services Keywords: crystallographic computing, distributed computing, automation, structure determination Helping researchers to solve their structures: automation and user guidance in CCP4 Cloud CCP4, Rutherford Appleton Laboratory, UKRI STFC, Didcot, United Kingdom ID: 1552
/ Poster - 08 General: 4
Special Sessions Poster Special sessions: Using crystallography for education during the pandemic Keywords: Teaching of Crystallography; Crystal Growing; Education The Argentinian Crystal Growing Contest and other educational activities in Argentina during the COVID-19 pandemic 1Argentinian Association of Crystallography (AACr); 2Fundación Instituto Leloir, IIBBA-CONICET, Ciudad Autónoma de Buenos Aires, Argentina; 3INFIQC, UNC-CONICET, Facultad de Ciencias Químicas, Córdoba Capital, Pcia. de Córdoba, Argentina; 4Instituto de Física del Litoral, UNL-CONICET, Santa Fe Capital, Pcia. de Santa Fe, Argentina; 5Centro de Estudios Fotosintéticos y Bioquímicos-CONICET, FBioyF-UNR, Rosario, Pcia. de Santa Fe, Argentina; 6ITECA, UNSAM-CONICET, ECyT, Laboratorio de Cristalografía Aplicada, San Martín, Pcia. de Buenos Aires, Argentina ID: 392
/ Poster - 08 General: 5
Bursary application Oral/poster MS: Generalizations of crystallographic groups and their applications, Combining X-ray diffraction and spectroscopy to characterise materials, Crystallography schools to promote interdisciplinarity in science Keywords: Challenges, Crystallography, Establishing, Young Scientist, Ethiopia Alarm sounded for lack of bringing and building crystallography in Ethiopia Bahir Dar University, Bahir Dar, Ethiopia Bibliography
1.Belay, A.; Yadav, O.; Taddesse, A.; Diaz, I. Bull. Chem. Soc. Ethiop. 2015, 29(2), 247-258. 2.Belay, A.; Koen, R.; Venter, J.; Drust, R. Z.kristallogr.NCS. 2016, 231(2), 513-515. 3.Belay, A.; Venter, J.; Roodt, A. Z.kristallogr. NCS. 2017, 232(2), 163-164. 4.Belay, A.; Venter, J.; Roodt, A. Acta Cryst. (2017), A73, C1163. 5.Belay, A.; Venter, J.; Alexander, O. Eur. J. Chem. 2020, 11(3), 255-260. ID: 1388
/ Poster - 08 General: 6
General interest Poster MS: Social media and new frontiers for spreading crystallographic Posters only: General (if it does not fit to any specific topics nor areas) Keywords: Asian Crystallographic Association, AsCA, Korea, Jeju, conference AsCA 2022 - 17th Conference of the Asian Crystallographic Association in Korea Sungkyunkwan University, Suwon, Korea, Republic of (South Korea) ID: 1715
/ Poster - 08 General: 7
Special Sessions Oral/poster Special sessions: Using crystallography for education during the pandemic Keywords: distance education, Zoom, Moodle, Diamond, Mercury University remote teaching in crystal chemistry during the COVID-19 pandemic: positive and negative aspects Chemistry Department of Moscow M. V. Lomonosov State University, Moscow, Russia |
5:10pm - 6:10pm | Workshop - High Score: Easy automation and more accurate analysis with High Score Plus (V4) Location: virtual Website - virtual |
6:10pm - 7:00pm | KN-4: Crystal forms in pharmaceutical applications Location: Terrace 2B Session Chair: Marijana Đaković Susan Reutzel-Edens |
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ID: 1607
/ KN-4: 1
Plenary and keynote Invited lecture to session Keywords: polymorphism, crystallization, hydrate, solid state, pharmaceutical Crystal forms in pharmaceutical applications: Olanzapine, a gift to crystal chemistry that keeps on giving 1Cambridge Crystallographic Data Centre, Cambridge, United Kingdom; 2AbbVie, North Chicago, IL USA |
6:10pm - 7:00pm | KN-5: State of the art understanding of diffraction from aperiodic crystals Location: Terrace 2A Session Chair: Ma. Louise Antonette Navarro De Las Peñas Uwe Grimm |
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ID: 1182
/ KN-5: 1
Plenary and keynote Invited lecture to session Keywords: aperiodic order, quasicrystals, diffraction, higher-dimensional crystallography, mathematical crystallography Diffraction from aperiodic crystals: the state of the art The Open University, Milton Keynes, United Kingdom |
6:10pm - 7:00pm | KN-6: The Coronavirus Structural Task Force Location: Club A Session Chair: Marcin Nowotny Andrea Thorn |
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7:15pm - 10:15pm | IUCr: IUCr assembly Location: Club H Session Chair: Sven Lidin Session Chair: Alex Ashcroft Session Chair: Luc Van Meervelt IUCr assembly 1 Videos: Finance report -
Part 2 |