XXV General Assembly and Congress of the
International Union of Crystallography - IUCr 2021
August 14 - 22, 2021 | Prague, Czech Republic
Conference Agenda
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).
Please note that all times are shown in the time zone of the conference. The current conference time is: 1st Nov 2024, 01:10:08am CET
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Session Overview | |
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Location: Club B 50 1st floor |
| Date: Sunday, 15/Aug/2021 | |
| 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 |
| 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. External Resource:
 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. External Resource:
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 External Resource:
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 External Resource:
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 External Resource:
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 External Resource:
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| Date: Monday, 16/Aug/2021 | |
| 10:20am - 12:45pm | MS-21: Structure, modeling and properties of quasicrystals Location: Club B Session Chair: Michael Engel Session Chair: Cesar Baban Pay Gómez Invited: Tsunemoto Yamada (Japan), Priya Subramanian (UK) |
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10:20am - 10:25am
ID: 1750 / MS-21: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 1413 / MS-21: 2 All topics Invited lecture to session MS: Structure, modeling and properties of quasi crystals Keywords: Quasicrystal, Approximant Atomic structures of Tsai-type icosahedral quasicrystals and approximants Tokyo University of Science, Tokyo, Japan External Resource:
10:55am - 11:25am
ID: 1634 / MS-21: 3 All topics Invited lecture to session MS: Structure, modeling and properties of quasi crystals Keywords: thermodynamically stable quasicrystals, reciprocal lattice vectors, density distribution, strongly nonlinear theory How to determine thermodynamically stable soft matter quasicrystals efficiently? 1Mathematical Institute, University of Oxford, Oxford OX2 6GG, United Kingdom; 2Department of Mathematics, Physics and Electrical Engineering, Northumbria University, Newcastle upon Tyne NE1 8ST, United Kingdom; 3School of Mathematics, University of Leeds, Leeds LS2 9JT, United Kingdom; 4Department of Mathematical Sciences and Interdisciplinary Centre for Mathematical Modelling, Loughborough University, Loughborough LE11 3TU, United Kingdom External Resource:
11:25am - 11:45am
ID: 947 / MS-21: 4 Theory, computation, modelling, data, standards Oral/poster MS: Structure, modeling and properties of quasi crystals Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics) Keywords: quasicrystal; phason; strucutre stability The d-AlCuRh stability – the proof of the random-tiling hypothesis by the distribution moments analysis AGH University of Science and Technology, Krakow, Poland External Resource:
11:45am - 12:05pm
ID: 157 / MS-21: 5 Physics and fundamental crystallography Oral/poster MS: Graphs, tilings and crystal structures, Structure, modeling and properties of quasi crystals Keywords: Golay-Rudin-Shapiro structures Beyond Golay-Rudin-Shapiro Ben-Gurion University of the Negev, Beer Sheba, Israel External Resource:
12:05pm - 12:25pm
ID: 1250 / MS-21: 6 All topics Oral/poster MS: Structure, modeling and properties of quasi crystals, Complex structures of minerals and inorganic materials Keywords: complex alloy; quasicrystals; molecular dynamics simulation; stacking motif Molecular dynamics simulation of complex alloy structures 1Department of Information Systems, Graduate School of Engineering, Saitama Institute of Technology; 2Department of Information Systems, Faculty of Engineering, Saitama Institute of Technology; 3Advanced Science Research Laboratory, Saitama Institute of Technology External Resource:
12:25pm - 12:45pm
ID: 908 / MS-21: 7 Physics and fundamental crystallography Oral/poster MS: Structure, modeling and properties of quasi crystals Keywords: quasicrystal, atomic resolution holography, local structure, site selectivity Atomic resolution holography for characterizing the local structure in quasicrystals 1Dept. of Applied Chemistry, Hiroshima University, Higashi-Hiroshima 739-8527, Japan; 2Dept. of Physics, Kumamoto University, Kumamoto 860-8555, Japan; 3Dept. of Physical Science and Engineering, Nagoya Institute of Technology, Aichi 466-8555, Japan; 4Univ. Grenoble Alpes, CNRS, Institut Néel, Grenoble 38042, France; 5Univ. Grenoble Alpes, CNRS, SIMaP, Grenoble F-38000, France External Resource:
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| 2:45pm - 5:10pm | MS-26: Solution scattering and combined techniques for biological systems, including component dynamics Location: Club B Session Chair: Frank Gabel Session Chair: Masaaki Sugiyama Invited: Mitsunori Ikeguchi (Japan), Anne Martel (France) |
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2:45pm - 2:50pm
ID: 1755 / MS-26: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 907 / MS-26: 2 All topics Invited lecture to session MS: Solution scattering and combined techniques for biological systems, including component dynamics system Keywords: Small Angle Neutron Scattering;Solution structure and dynamics; membrane protein; biological complexes Motion of a Membrane Enzyme as Seen by SANS 1IBS; Univ. Grenoble Alpes, CNRS, CEA; Grenoble, 38000; France; 2Molecular Microbiology & Structural Biochemistry (MMSB) UMR 5086; CNRS/University of Lyon; Lyon, 69000; France; 3Institut Laue Langevin, Grenoble, France External Resource:
3:20pm - 3:50pm
ID: 983 / MS-26: 3 All topics Invited lecture to session MS: Solution scattering and combined techniques for biological systems, including component dynamics system Keywords: SAXS; all-atom MD; coarse-grained MD; vitamin D receptor; nucleosome MD-SAXS: Hybrid method of molecular dynamics simulations and small-angle x-ray scattering experiments 1Yokohama City University, Yokohama, Japan; 2RIKEN, Center for Computational Science, Yokohama, Japan External Resource:
3:50pm - 4:10pm
ID: 1172 / MS-26: 4 Biological and macromolecular crystallography Oral/poster MS: Solution scattering and combined techniques for biological systems, including component dynamics system Keywords: SAXS SANS SARS-CoV-2 transcription multimodal Transient complexes of the Nsp7, Nsp8 and Nsp12 in SARS-CoV-2 replication transcription complex Lawrence Berkeley National Laboratory, Berkeley, United States of America External Resource:
4:10pm - 4:30pm
ID: 1025 / MS-26: 5 Biological and macromolecular crystallography Oral/poster MS: Solution scattering and combined techniques for biological systems, including component dynamics system Keywords: Small-angle scattering; protein complex; protein dynamics The dynamics and interactions of Scs proteins from Proteus mirabilis 1Australian Nuclear Science and Technology Organisation, Lucas Heights, Australia; 2Institute for Molecular Bioscience, University of Queensland, Australia External Resource:
4:30pm - 4:50pm
ID: 981 / MS-26: 6 All topics Oral/poster MS: Solution scattering and combined techniques for biological systems, including component dynamics system Keywords: Multi-domain protein, integrative structural biology, lanthanide ion Application of a lanthanide tag for evaluation of conformational states of a multidomain protein 1Institute of Advanced Medical Sciences, Tokushima University, Tokushima, Japan; 2Materials Sciences Research Center, Japan Atomic Energy Agency, Tokai, Japan; 3Graduate School of Chemical Sciences and Engineering, Hokkaido University, Sapporo, Japan; 4Instrument Center, Institute for Molecular Science, Okazaki, Japan; 5Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo, Japan External Resource:
4:50pm - 5:10pm
ID: 1029 / MS-26: 7 Biological and macromolecular crystallography Oral/poster MS: Solution scattering and combined techniques for biological systems, including component dynamics system Special sessions: Advances in data and model validation in biomolecular Small-Angle Scattering: Impacts on data and meta-data recording and data archiving Keywords: SAXS, meta-data, objectivity, correction An Objective Metric to Guide Background Correction and Interepretation of Small Angle X-ray Scattering Data 1Institute of Nanostructure and Solid State Physics, Universität Hamburg, Hamburg, Germany; 2The Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany; 3Hauptman-Woodward Medical Research Institute, Buffalo, NY, USA External Resource:
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| Date: Tuesday, 17/Aug/2021 | |
| 10:20am - 12:45pm | MS-34a: Structural biology of enzymes, mechanism and regulation Location: Club B Session Chair: Mirjam Czjzek Invited: Liang Wu (UK), Orsolya Barabas (Germany) |
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10:20am - 10:25am
ID: 1764 / MS-34a: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 995 / MS-34a: 2 Biological and macromolecular crystallography Invited lecture to session MS: Structural biology of enzymes, mechanism and regulation Keywords: Inhibitors, Heparan Sulfate, Glycosaminoglycans, Heparanase Adventures in heparan sulfate degradation 1The Rosalind Franklin Institute, Didcot, OX11 0FA, United Kingdom; 2Department of Chemistry, University of York, York, YO10 5DD, United Kingdom; 3Department of Bio-organic Synthesis, Leiden Institute of Chemistry, Leiden University, Einsteinweg 55, 2333 CC Leiden, The Netherlands; 4Technion Integrated Cancer Center (TICC), The Bruce Rappaport Faculty of Medicine, Technion, Haifa 31096, Israel External Resource:
10:55am - 11:25am
ID: 787 / MS-34a: 3 Biological and macromolecular crystallography Oral/poster MS: Structural biology of enzymes, mechanism and regulation Keywords: Fatty Acid Photodecarboxylase, Reaction mechanism, Alkane biosynthesis High-resolution structure and reaction cycle of Fatty Acid Photodecarboxylase: anatomy of a crime scene 1CEA, Saint Paul lez Durance, France; 2IBS, Grenoble, France; 3ESRF, Grenoble, France; 4SOLEIL, Gif-sur-Yvette, France; 5Lomonosov Moscow State University, Moscow, Russia; 6I2BC,Gif-sur-Yvette, France; 7Ecole Polytechnique, Palaiseau, France; 8MPI, Heidelberg, Germany External Resource:
11:25am - 11:45am
ID: 141 / MS-34a: 4 Biological and macromolecular crystallography Oral/poster MS: Structural biology of enzymes, mechanism and regulation Keywords: monooxygenase, O2 activation, protonation state, neutron crystallography Structural insights into the enzymatic mechanism of lytic polysaccharide monooxygenases NC State / ORNL, Raleigh, United States of America External Resource:
11:45am - 12:05pm
ID: 1240 / MS-34a: 5 Biological and macromolecular crystallography Oral/poster MS: Solution scattering and combined techniques for biological systems, including component dynamics system, Structural biology of enzymes, mechanism and regulation Keywords: Glucosamine kinase, antibiotic production, X-ray crystallography, small-angle X-ray scattering Structural studies on a unique glucosamine kinase unveil a novel enzyme family 1IBMC-Instituto de Biologia Molecular e Celular, Universidade do Porto, Porto, Portugal; 2Instituto de Investigação e Inovação em Saúde, Universidade do Porto, Porto, Portugal; 3CNC-Center for Neuroscience and Cell Biology, University of Coimbra, Coimbra, Portugal; 4PhD Program in Experimental Biology and Biomedicine (PDBEB), University of Coimbra, Coimbra, Portugal External Resource:
12:05pm - 12:25pm
ID: 1287 / MS-34a: 6 Biological and macromolecular crystallography Oral/poster MS: Structural biology of enzymes, mechanism and regulation Keywords: Mycobacterium, polymethylated polysaccharides, sugar methyltransferase, S-adenosyl-L-methionine, 3D structure Biosynthesis of mycobacterial methylmannose polysaccharides requires a unique 1-O-methyltransferase specific for 3-O-methylated mannosides 1IBMC – Instituto de Biologia Molecular e Celular, Universidade do Porto, 4200-135 Porto, Portugal.; 2Instituto de Investigação e Inovação em Saúde, Universidade do Porto, 4200-135 Porto, Portugal.; 3CNC – Center for Neuroscience and Cell Biology, 3004-504 Coimbra, Portugal.; 4ITQB – Instituto de Tecnologia Química Biológica, Universidade Nova de Lisboa, 2780-157 Oeiras, Portugal.; 5IIIUC - Interdisciplinary Research Institute, University of Coimbra, 3004-504 Coimbra, Portugal. External Resource:
12:25pm - 12:45pm
ID: 491 / MS-34a: 7 Bursary application Oral/poster MS: Structural biology of enzymes, mechanism and regulation Keywords: x-ray free electron lasers; time-resolved studies; photoswitchable fluorescent proteins Time-resolved serial femtosecond crystallography on photoswitchable fluorescent proteins Institut de Biologie Strucutrale, Grenoble, France Bibliography
Publications in preparation External Resource:
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| Date: Wednesday, 18/Aug/2021 | |
| 10:20am - 12:45pm | MS-41: Macromolecular machines and hybrid methods to crystallography Location: Club B Session Chair: Michael Landsberg Session Chair: Dmitry Svergun Invited: Kristina Djinovic-Carugo (Austria), Tanmay Bharat (India) |
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10:20am - 10:25am
ID: 1772 / MS-41: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 1887 / MS-41: 2 All topics Invited lecture to session MS: Macromolecular machines and hybrid methods to crystallography Keywords: cryo-EM, cryo-ET, prokaryotes, cellular structural biology Structural biology of prokaryotic cell surfaces University of Oxford, Oxford, United Kingdom External Resource:
10:55am - 11:25am
ID: 1575 / MS-41: 3 Biological and macromolecular crystallography Invited lecture to session MS: Macromolecular machines and hybrid methods to crystallography Keywords: striated muscle Z-disk; α-actinin; FATZ; protein-protein interaction hub; intrinsic disorder; tight fuzzy complex; liquid-liquid phase separation; integrative structural biology; Order from disorder in the sarcomere: FATZ forms a fuzzy complex and phase-separated macromolecular condensates with α-actinin University of Vienna, Vienna, Austria External Resource:
11:25am - 11:45am
ID: 1299 / MS-41: 4 Biological and macromolecular crystallography Oral/poster MS: Macromolecular machines and hybrid methods to crystallography Keywords: regulation of transcription; RNA polymerase, helicase-like factor HelD, structural changes Deciphering the role of unique bacterial transcription-associated factor HelD. 1Institute of Biotechnology of the Czech Academy of Sciences, Vestec, Czech Republic; 2EMBL Grenoble, Grenoble, France; 3Institute of Microbiology of the Czech Academy of Sciences, Prague, Czech Republic; 4Institute of Molecular Genetics of the Czech Academy of Sciences, Prague, Czech Republic; 5Faculty of Mathematics and Physics, Institute of Physics, Charles University, Prague, Czech Republic; 6CEITEC, Masaryk University, Brno, Czech Republic; 7The Center for RNA Molecular Biology, Pennsylvania State University, University Park, PA, USA External Resource:
11:45am - 12:05pm
ID: 1606 / MS-41: 5 Biological and macromolecular crystallography Oral/poster MS: Macromolecular machines and hybrid methods to crystallography Keywords: ASAXS, SAXS, protein solution scattering, gold nanoparticles, synchrotron radiation Anomalous small-angle X-ray scattering on biological macromolecules at the P12 beamline of EMBL-Hamburg 1EMBL Hamburg c/o DESY, Notkestrasse 85, 22607 Hamburg, Germany; 2Helmholtz-Zentrum Geesthacht (Außenstelle DESY), Notkestrasse 85, 22607 Hamburg, Germany; 3University of Hamburg, Grindelallee 117, 20146 Hamburg, Germany External Resource:
12:05pm - 12:25pm
ID: 376 / MS-41: 6 Biological and macromolecular crystallography Oral/poster MS: Macromolecular machines and hybrid methods to crystallography Keywords: bacterial locomotion, endoflagella, integrative structural biology An asymmetric structure of the filament is key to inducing flagellar curvature and enabling motility in the Leptospira spirochete 1Lab of Molecular & Structural Microbiology, Institut Pasteur de Montevideo, Mataojo 2020, Montevideo, Uruguay; 2Dept of Molecular Biophysics and Biochemistry, Yale School of Medicine, New Haven, USA; 3Dept of Epidemiology of Microbial Diseases, Yale School of Public Health, New Haven, USA; 4Biology of Spirochetes Unit, Institut Pasteur, Paris, France External Resource:
12:25pm - 12:45pm
ID: 1074 / MS-41: 7 Biological and macromolecular crystallography Oral/poster MS: Macromolecular machines and hybrid methods to crystallography Keywords: ribosome, Candida albicans, integrative structural biology, single particle cryo-electron microscopy, X-ray crystallography Structure of the 80S ribosome from Candida albicans revealed by integrative structural biology approach 1Laboratory of Structural Biology, Institute of Fundamental Medicine and Biology, Kazan Federal University, Kazan, Russia; 2Department of Integrated Structural Biology, Institute of Genetics and Molecular and Cellular Biology, University of Strasbourg, Illkirch, France; 3Groningen Biomolecular Sciences and Biotechnology Institute (GBB), University of Groningen, Groningen, the Netherlands; 4Moscow Institute of Physics and Technology, Dolgoprudny, Russia External Resource:
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| 2:45pm - 5:10pm | MS-51: Molecular magnets and metal-organic frameworks including quantum crystallography approaches Location: Club B Session Chair: Jozef Kozisek Session Chair: Verónica Paredes-García Invited: Ivan Němec (Czech Republic), Lorraine Andrade Malaspina (France) |
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2:45pm - 2:50pm
ID: 1781 / MS-51: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 961 / MS-51: 2 Chemical crystallography, crystal structures Invited lecture to session MS: Molecular magnets and metal-organic frameworks including quantum crystallography approaches Keywords: Single-Ion Magnets, Semicoordination, Magnetic Anisotropy Semicoordination in Co(II) Single-Ion Magnets 1Palacky University, Olomouc, Czech Republic; 2Ceitec Brno Univeristy of Technology, Czech Republic External Resource:
3:20pm - 3:50pm
ID: 909 / MS-51: 3 Physics and fundamental crystallography Oral/poster MS: Molecular magnets and metal-organic frameworks including quantum crystallography approaches, Quantum crystallography in materials science, Quantum crystallography research Keywords: agostic interactions, quantum crystallography, hydrogen atom parameters, Hirshfeld Atom Refinement Quantum crystallography of systems with agostic interactions University of Bern, Department of Chemistry, Biochemistry and Pharmaceutical Sciences, Switzerland External Resource:
3:50pm - 4:10pm
ID: 1091 / MS-51: 4 Chemical crystallography, crystal structures Oral/poster MS: Molecular magnets and metal-organic frameworks including quantum crystallography approaches Keywords: powder diffraction, magnetic anisotropy, polarized neutrons, single-molecule magnets Field-dependent magnetic anisotropy in a single-ion magnet measured using polarized neutron powder diffraction 1Dept. of Chemistry, Aarhus University, Langelandsgade 140, 8000 Aarhus C, Denmark; 2Laboratorie Léon Brillouin, CEA-CNRS, CE-Saclay, 91191 Gif-sur-Yvette, France External Resource:
4:10pm - 4:30pm
ID: 528 / MS-51: 5 Bursary application Poster MS: Molecular magnets and metal-organic frameworks including quantum crystallography approaches, Crystal structure prediction, Crystallographic approaches for designing new framework materials (including post-synthetic modification), Porous framework materials for gas adsorption/separation, Function and application of porous crystals Posters only: Solid state photochemistry - reactions, luminescence, optical property, etc, Porous materials, Theory, computation, modeling, data, standards (if it does not fit to any specific topics) Keywords: Metal-organic framework, charge transfer, conductivity, redox-active ligand, density functional theory Through-space intervalence charge transfer in cobalt based Metal-organic framework: an experimental and theoretical study IISER THIRUVANANTHAPURAM, KERALA, INDIA Bibliography
(1) Reversible Polymorphic Structural Transition of Crown-like Nickel Nanoclusters and Its Effect on Conductivity. Sukhendu Mandal, Manju M Maman, Akashdeep Nath, Anjusree Sreedharan, Bikas C Das. Chem. Commun., 2021, Accepted Manuscript. (2) Reentrant Spin-glass behaviour in cobalt (II) based coordination polymers. Akashdeep Nath, S. S. Islam, Prashanta Mukharjee, Ramesh Nath, Sukhendu Mandal. Cryst. Growth Des., 2019, 19, 6463-6471. (3) Frustrated magnetism in Cu(II) based metal-organic framework. Akashdeep Nath, Sayan Das, Prashanta Mukharjee, Ramesh Nath, Denis Kuznetsov, Sukhendu Mandal. Inorganica Chimica Acta, 2019, 486, 158-161 External Resource:
4:30pm - 4:50pm
ID: 796 / MS-51: 6 Physics and fundamental crystallography Oral/poster MS: Molecular magnets and metal-organic frameworks including quantum crystallography approaches, Magnetic structures of novel and functional materials Keywords: magnetic molecular frameworks, layered magnetism, neutron diffraction Magnetism of 2D Thiocyanates 1School of Chemistry, University of Nottingham, University Park, United Kingdom; 2Institut Laue Langevin, Grenoble, France; 3Dept. of Chemistry, Lensfield Road, University of Cambridge External Resource:
4:50pm - 5:10pm
ID: 1271 / MS-51: 7 Chemical crystallography, crystal structures Oral/poster MS: Molecular magnets and metal-organic frameworks including quantum crystallography approaches Keywords: single-crystal diffraction, high-pressure crystallography, single-molecule magnets High-Pressure Studies of Single-Molecule Magnets Dept. of Chemistry, Aarhus University, Langelandsgade 140, 8000 Aarhus C, Denmark External Resource:
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| Date: Thursday, 19/Aug/2021 | |
| 10:20am - 12:45pm | MS-60: Composite and incommensurate modulated crystals: structural and physical properties Location: Club B Session Chair: Sylvain Ravy Session Chair: Sander van Smaalen Invited: Stephan J. Skinner (UK), Vincent Jacques (France) |
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10:20am - 10:25am
ID: 1791 / MS-60: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 154 / MS-60: 2 Chemical crystallography, crystal structures Invited lecture to session MS: Composite and Incommensurate modulated crystals: structural and physical properties Keywords: La(Nb, W)O4+d, Phase Diagram, Modulation, Oxygen Transport Investigating the modulated structures in the La(Nb,W)O4+d family of oxide ion conductors 1Imperial College London, London, United Kingdom; 2Oak Ridge National Laboratory, Oak Ridge, Tennessee, USA; 3School of Engineering, Newcastle University, UK External Resource:
10:55am - 11:25am
ID: 1438 / MS-60: 3 Physics and fundamental crystallography Oral/poster MS: Composite and Incommensurate modulated crystals: structural and physical properties Keywords: charge-density-wave, incommensurability, coherent x-ray diffraction, nanodiffraction Revealing pinning and solitonic transport of sliding charge-density-waves by coherent and nano-XRD CNRS / Laboratoire de Physique des Solides, Orsay, France External Resource:
11:25am - 11:45am
ID: 656 / MS-60: 4 Chemical crystallography, crystal structures Oral/poster MS: Composite and Incommensurate modulated crystals: structural and physical properties, Complex structures of minerals and inorganic materials Keywords: Polytellurides; rare earth metals; incommensurate structures; bonding analysis Polytelluride Anions in Deficient RETe2–δ Structures – Superstructures and Bonding Analysis Technische Universität Dresden, Dresden, Germany External Resource:
11:45am - 12:05pm
ID: 1216 / MS-60: 5 All topics Oral/poster MS: Phase transitions in complex materials (structure and magnetism), Composite and Incommensurate modulated crystals: structural and physical properties, Complex structures of minerals and inorganic materials Keywords: magnetic shape memory, phase transformations, Ni-Mn-Ga, twinned microstructure, structural modulation Hysteretic structural changes within five-layered modulated 10M martensites of Ni-Mn-Ga(-Fe) 1Institute of Physics of the Czech Academy of Sciences, Na Slovance 1999/2, 18221 Prague 8, Czech Republic; 2Faculty of Nuclear Sciences and Physical Engineering, Czech Technical University in Prague, Trojanova 13, 12000 Prague 2, Czech Republic; 3Institute of Thermomechanics of the Czech Academy of Sciences, Dolejškova 1402/8, 18200 Prague 8, Czech Republic; 4Material Physics Laboratory, LUT University, Yliopistonkatu 34, 53850 Lappeenranta, Finland; 5Faculty of Mathematics and Physics, Charles University, Ke Karlovu 5, 12116 Prague 2, Czech Republic; 6Institut Laue-Langevin, 71 avenue des Martyrs, CS 20156, 38042 Grenoble cedex 9, France External Resource:
12:05pm - 12:25pm
ID: 525 / MS-60: 6 Bursary application Oral/poster MS: Beyond pure point diffraction: Theory and application of diffuse scattering, Perovskites, Phase transitions in complex materials (structure and magnetism), Composite and Incommensurate modulated crystals: structural and physical properties Keywords: monophosphate tungsten bronze, lattice dynamics, framework instabilities The interplay of framework instability and electron-phonon coupling in a CDW system, the monophosphate tungsten bronze family. 1University of Oxford, Oxford, United Kingdom; 2ICMCB, CNRS, Université de Bordeaux, UMR 5026, F-33600 Pessac, France; 3Laboratory CRISMAT, UMR 6508 CNRS, ENSICAEN 6 Boulevard du Marechal Juin, F-14050 Caen Cedex 4, France; 44Institute of Physics, Slovak Academy of Sciences, Dúbravskà cesta 9, Bratislava 84511, Slovak Republic; 5Université Grenoble Alpes, SIMaP, F-38000 Grenoble, France; 6CNRS, SIMaP, F-38000 Grenoble, France; 7European Synchrotron Radiation Facility, 6 rue Jules Horowitx, F-38000 Grenoble, France Bibliography
A. Minelli, S.-M. Souliou, T.-T. Thanh, A.-H. Romero, J. Serrano, W Ibarra Hernandez, M.-J. Verstraete, V. Dmitriev, A. Bosak, Phys. Rev. B, 100, 104305 (2019); A. Minelli, P. Dolcet, A. Diodati, S. Gardonio, C. Innocenti, D. Badocco, S. Gialanella, P. Pastore, L. Pandolfo, A. Caneschi, A. Trapananti and S. Gross, J. Mater Chem. C 5, 3359-3371 (2017); A. Girard, M. Stekiel, D. Spahr, W. Morgenroth, B. Wehinger, V. Milman, T.-T. Thanh, A. Miron, A. Minelli, L. Paolasini, A. Bosak and B. Winkler, J. Phys. Condens. Matter 31 (5), 055703 (2019) A. Girard, T.-T. Thanh, S. M. Souliou, M. Stekiel, W. Morgenroth, L. Paolasini, A. Minelli, D. Gambetti, B. Winkler and A. Bosak, J. Synchrotron Rad. 26, 272-279 (2019) A. Girard, H. Taniguchi, S. M. Souliou, M. Stekiel, W. Morgenroth, A. Minelli, A. Kuwabara, A. Bosak, B. Winkler, PRB 98, 134102 (2018) A. Diodati, A. Minelli, P. Dolcet and S. Gross., Surf. Sci. Spectra 22, 1 (2015) External Resource:
12:25pm - 12:45pm
ID: 1115 / MS-60: 7 Physics and fundamental crystallography Oral/poster MS: Composite and Incommensurate modulated crystals: structural and physical properties Keywords: Aperiodic Ba10Y6Ti4O27 an aperiodic oxide with an unusually low thermal conductivity. University of Liverpool, Liverpool, United Kingdom External Resource:
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| 1:00pm - 2:30pm | ECA - SIG-5: ECA - SIG-5 Mineral and Inorganic Crystallography Location: Club B SIG - 5 |
| 2:45pm - 5:10pm | MS-68: Symmetry aspects of magnetic order and magnetic properties Location: Club B Session Chair: Mois Ilia Aroyo Session Chair: Margarida Henriques Invited: Laura Chaix (France), Fabio Orlandi (UK) |
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2:45pm - 2:50pm
ID: 1799 / MS-68: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 1022 / MS-68: 2 Physics and fundamental crystallography Invited lecture to session MS: Symmetry aspects of magnetic order and magnetic properties Keywords: chirality, complex magnetic order, neutron scattering, langasite. Ba3NbFe3Si2O14:a model system to study magnetic chirality Univ. Grenoble Alpes, CNRS, Grenoble INP, Institut Néel, 38000 Grenoble, France External Resource:
3:20pm - 3:50pm
ID: 1175 / MS-68: 3 Physics and fundamental crystallography Invited lecture to session MS: Symmetry aspects of magnetic order and magnetic properties Keywords: IUCr2021, Spin density wave, magnetic symmetry analysis Peculiar commensurate spin density wave in CeAuSb2 under uniaxial stress 1ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, OX11 0QX, United Kingdom; 2H. H. Wills Physics Laboratory, University of Bristol, Bristol, BS8 1TL, United Kingdom; 3Max Planck Institute for Chemical Physics of Solids, Nöthnitzer Straße 40, 01187 Dresden, Germany; 4Ames Laboratory, U.S. DOE, and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, United States External Resource:
3:50pm - 4:10pm
ID: 851 / MS-68: 4 Physics and fundamental crystallography Oral/poster MS: Methods and software developments for magnetic-structure analysis, Symmetry aspects of magnetic order and magnetic properties, Magnetic structures of novel and functional materials Keywords: Dzyaloshinskii-Moriya interaction, weak ferromagnets, polarized neutron diffraction, magnetic structures Absolute sign of the Dzyaloshinskii-Moriya interaction in weak ferromagnets disclosed by polarized neutron diffraction 1Jülich Centre for Neutron Science (JCNS) at Heinz Maier-Leibnitz Zentrum (MLZ), Forschungszentrum Jülich GmbH, 85748 Garching, Germany; 2Institute of Crystallography, RWTH Aachen University, 52056 Aachen, Germany; 3Jülich Centre for Neutron Science JCNS and Peter Grünberg Institut PGI, JARA-FIT, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany External Resource:
4:10pm - 4:30pm
ID: 216 / MS-68: 5 Physics and fundamental crystallography Oral/poster MS: Symmetry aspects of magnetic order and magnetic properties, Magnetic structures of novel and functional materials Keywords: X-ray scattering, REXS, ruthenate, magnetism, orbital order Resonant x-ray scattering of magnetic anisotropy and orbital ordering in Ca2RuO4 Diamond Light Source Ltd, Didcot, United Kingdom External Resource:
4:30pm - 4:50pm
ID: 715 / MS-68: 6 Bursary application Oral/poster MS: Symmetry aspects of magnetic order and magnetic properties, Phase transitions in complex materials (structure and magnetism) Keywords: Rare earths, magnetic, superspace, incommensurate structure Low-temperature magnetic state of Ho7Rh3 studied by neutron diffraction and ac magnetic susceptibility 1M.N. Mikheev Institute of Metal Physics of the Ural Branch of the Russian Academy of Sciences, Ekaterinburg, Russian Federation; 2UrFU them. the first President of Russia B.N. Yeltsin, Yekaterinburg, Russian Federation; 3Graduate School of Education, Hiroshima University, Higashi-Hiroshima, Japan Bibliography
1.Vaulin, A.A., Shishkin, D.A., Terentev, P.B., Sherstobitova, E.A.,Gubkin, A.F. Quasibinary rare-earth intermetallics of (Lu,Gd)5Pd2 type: structural attestation and magnetic characterization. (2016). Basic Problems of Material Science. 13, 43-48; 2.Gubkin, A.F., Vaulin, A. A., Tsutaoka, T., Baranov, N. V. Analysis of Incommensurate magnetic structures of rare-earth intermetallides Tb3Ni and Ho7Rh3 using the magnetic supersymmetry group formalism» Physics of Metals and Metallography. (2019). 120, 1152-1158; 3.Gimaev, R.R., Vaulin, A.A., Gubkin, A.F., Zverev, V.I. Peculiarities of Magnetic and Magnetocaloric Properties of Fe-Rh Alloys in the Range of Antiferromagnet-Ferromagnet Transition. (2020). Phys. Metals Metallogr. 121, 823–850 4.Zverev, V.I., Gimaev, R.R., Miyanaga, T., Vaulin, A.A., Gubkin, A.F., Kovalev, B.B., dos Santos, A.M., Lovell, E., Cohen, L.F., Zarkevich, N.A. Peculiarities of the phase transformation dynamics in bulk FeRh based alloys from magnetic and structural measurements. (2021). J. Magn. Magn. Mater. 522, 167560. External Resource:
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| Date: Friday, 20/Aug/2021 | |
| 10:20am - 12:45pm | MS-79(69b): Complex structures of minerals and inorganic materials Location: Club B Session Chair: Marie Colmont Session Chair: Sergey V. Krivovichev |
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10:20am - 10:25am
ID: 1810 / MS-79(69b): 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 1185 / MS-79(69b): 2 Materials and minerals Oral/poster MS: Complex structures of minerals and inorganic materials Keywords: high pressure, electron density, theoretical structure factors Tracing electron density changes in langbeinite under pressure 1Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, 101 Żwirki i Wigury, Warszawa, 02-089, Poland; 2APS, University of Chicago, 9700 S Cass Ave, Bldg 434A, Argonne, IL 60439, USA; 3Institute of Geochemistry, Mineralogy and Petrology, Department of Geology, University of Warsaw, Żwirki i Wigury 93, Warszawa 02-089, Poland; 4Hawaii Institute of Geophysics and Planetology, School of Ocean and Earth Science and Technology, University of Hawaii at Manoa, 1680 East West Road, Honolulu, Hawaii 96822, USA External Resource:
10:55am - 11:25am
ID: 1366 / MS-79(69b): 3 Chemical crystallography, crystal structures Oral/poster MS: Complex structures of minerals and inorganic materials, Quantum crystallographic studies on intra/inter-molecular interactions Posters only: 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: 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 Department of Chemistry, Biological and Chemical Research Centre, University of Warsaw, Poland. External Resource:
11:25am - 11:45am
ID: 1310 / MS-79(69b): 4 Materials and minerals Oral/poster MS: Complex structures of minerals and inorganic materials Keywords: high pressure, charge redistribution, multipole model, atomic basin Direct observation of pressure induced charge density redistribution at ions in zeolite, hsianghualite University of Warsaw, Warsaw, Poland External Resource:
11:45am - 12:05pm
ID: 680 / MS-79(69b): 5 Materials and minerals Oral/poster MS: Complex structures of minerals and inorganic materials, Function and application of porous crystals Keywords: Zeotype, ion-exchange, titanium, zirconium Structural studies of titanium and zirconium silicate ion-exchange materials for the treatment of nuclear waste University of Central Lancashire, Preston, United Kingdom External Resource:
12:05pm - 12:25pm
ID: 155 / MS-79(69b): 6 Chemical crystallography, crystal structures Oral/poster MS: Complex structures of minerals and inorganic materials, Crystal chemistry with emerging technology, Non-covalent interactions in crystal engineering Keywords: Anion-π and Halide-Halide Non-Bonding Interactions; Crystal and Magnetic Structure; Halometallate Complex; Magneto-Structural Correlations; Three-Dimensional Magnetic Ordering, Ferroelectric, dielectric response. Crystal and Magnetic structures and Dielectric phase transition of the novel Organic-Inorganic Hybrid Halometallate compound: (quinuclidine)[FeCl4] 1ILL, Grenoble, France; 2CITIMAC, Universidad de Cantabria, Spain; 3Inorganic Chemistry, Universidad del Pais Vasco, EHU/UPV, Spain; 4Department of Chemistry, Universidade da Coruna, Spain External Resource:
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| 2:45pm - 5:10pm | MS-88: Quantum crystallography research Location: Club B Session Chair: Yu-Sheng Chen Session Chair: Katarzyna N. Jarzembska Invited: Sophie E. Canton (Hungary), Simon Grabowsky (Switzerland)
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2:45pm - 2:50pm
ID: 1818 / MS-88: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 790 / MS-88: 2 Physics and fundamental crystallography Invited lecture to session MS: Quantum crystallography research Keywords: synchrotron X-ray diffraction, experimental charge density, quantum crystallography, environmental effects, drug molecules Synchrotron experiments revealing the similarities and differences between crystal and enzyme environmental effects on the electron densities of protease inhibitors and ibuprofen derivatives University of Bern, Bern, Switzerland External Resource:
3:20pm - 3:50pm
ID: 1565 / MS-88: 3 Physics and fundamental crystallography Invited lecture to session MS: Quantum crystallography in materials science, Quantum crystallography research Keywords: time-resolved XAS and WAXS, large scale facilities Visualizing the multiscale structural dynamics of photoexcited molecular complexes with ultrafast hard X-rays European XFEL, Schenefeld, Germany External Resource:
3:50pm - 4:10pm
ID: 549 / MS-88: 4 Bursary application Poster MS: Quantum crystallography research, Solid state reactions and dynamics Posters only: Solid state photochemistry - reactions, luminescence, optical property, etc Keywords: photocrystallography, spectroscopy, coinage-metal complexes, time-resolved studies Ultrafast photocrystallographic and spectroscopic studies of selected coinage-metal coordination compounds 1University of Warsaw, Warsaw, Poland; 2Warsaw Institute of Technology, Poland Bibliography
Szarejko, D., Kaminski, R., Laski, P. & Jarzembska, K. N. Seed-skewness algorithm for X-ray diffraction signal detection in time-resolved synchrotron Laue photocrystallography (2020). J. Synchrotron Rad. 27, 405-413 External Resource:
4:10pm - 4:30pm
ID: 1248 / MS-88: 5 All topics Oral/poster MS: Quantum crystallography research, Quantum crystallographic studies on intra/inter-molecular interactions Keywords: non-innocent ligand; coordination compound, nickel, quantum crystallography Electronic structure of (MePh3P)2[NiII(bdtCl2)2] . (CH3)2SO and (MePh3P)[NiIII(bdtCl2)2], (bdtCl2 - 3,6-dichlorobenzene-1,2-dithiolate) STU Bratislava, Bratislava, Slovak Republic External Resource:
4:30pm - 4:50pm
ID: 935 / MS-88: 6 Physics and fundamental crystallography Oral/poster MS: Quantum crystallography in materials science, Quantum crystallography research Keywords: carbonyl interaction, quantum crystallography, NCI index, interaction energy, natural orbitals Unusual carbonyl interactions in co-crystals of urea and dicarboxylic acids 1University of Göttingen, Göttingen, Germany; 2Jagiellonian University in Krakow, Krakow, Poland External Resource:
4:50pm - 5:10pm
ID: 960 / MS-88: 7 All topics Oral/poster MS: Quantum crystallography research Keywords: HAR, GAR Testing various variants of Hirshfeld atom like refinement. University of Warsaw, Warszawa, Poland External Resource:
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| Date: Saturday, 21/Aug/2021 | |
| 10:20am - 12:45pm | MS-89: Fragment Screening, LCP, and Automation Location: Club B Session Chair: Alice Douangamath Session Chair: Lisa J. Keefe Invited: Martin Noble (UK), Kenton Longenecker (USA) |
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10:20am - 10:25am
ID: 1819 / MS-89: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 1871 / MS-89: 2 All topics Oral/poster MS: Fragment screening - 1 project, 100 datasets Keywords: FBDD, fragments Fragment-Based Discovery of Orally Efficacious Allosteric Inhibitors of TNF-alpha AbbVie, North Chicago, United States of America External Resource:
10:55am - 11:25am
ID: 1571 / MS-89: 3 Biological and macromolecular crystallography Invited lecture to session MS: Fragment screening - 1 project, 100 datasets Keywords: fragment screening; anomalous scattering; protein-protein interaction; phasing FragLites: a library of small molecules incorporating anomalous scatterers with applications in screening and protein interaction mapping Newcastle University, Newcastle upon Tyne, United Kingdom External Resource:
11:25am - 11:45am
ID: 495 / MS-89: 4 Biological and macromolecular crystallography Oral/poster MS: Fragment screening - 1 project, 100 datasets, Automation in bio-crystallography: tools, perspectives and applications Keywords: crystal harvesting; acoustic droplet ejection; crystal mounting; automation; crystallography; microcrystals; high-throughput screening; drug discovery. Using sound pulses to solve the crystal harvesting bottleneck 1Universidade Federal de Santa Maria, 97105-900 Santa Maria-RS; 2Department of Biology, College of William and Mary, Williamsburg, VA 23187, USA; 3Department of Biology, Stony Brook University, New York, NY 11794-5215, USA; 4Department of Biology, York College of Pennsylvania, York, PA 17403, USA; 5Department of Computer Science, Stony Brook University, New York, NY 11794-5215, USA; 6Department of Clinical Nutrition, Stony Brook University, New York, NY 11794-5215, USA; 7Department of Biomedical Engineering, Georgia Institute of Technology, Atlanta, GA 30332, USA; 8Energy Sciences Directorate, NSLS II, Brookhaven National Laboratory, Upton, NY 11973-5000 USA; 9Universidade Federal de Minas Gerais, 31270-901 Belo Horizonte-MG, Brazil External Resource:
11:45am - 12:05pm
ID: 1031 / MS-89: 5 Biological and macromolecular crystallography Oral/poster MS: Fragment screening - 1 project, 100 datasets Keywords: Lipidic cubic phase, Membrane proteins, Serial Crystallography, Fragment screening High throughput approach to prepare high-density microcrystals in lipidic cubic phase for serial crystallography and fragment screening 1National Physical Laboratory, Teddington, UK; 2Diamond Light Source, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK; 3Biochemistry Department, University of Oxford, South Parks Road, Oxford, OX1 3QU, UK External Resource:
12:05pm - 12:25pm
ID: 1340 / MS-89: 6 All topics Oral/poster MS: Fragment screening - 1 project, 100 datasets, Structure guided drug design and antibiotic resistance targets, Structural biology of enzymes, mechanism and regulation Keywords: Oxireductase, fragment-based drug discovery, antibacterials, drug resistance, protein dynamics Fragment-based development of bacterial DsbA inhibitors as novel anti-virulence agents 1Department of Biochemistry and Genetics, La Trobe Institute for Molecular Science, La Trobe University, Bundoora, VIC, 3086, Australia; 2Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, VIC, 3052, Australia; 3Institute of Health and Biomedical Innovation, Queensland University of Technology, Kelvin Grove, QLD, 4059; 4Griffith Institute for Drug Discovery, Griffith University, Nathan, QLD, 4111, Australia External Resource:
12:25pm - 12:45pm
ID: 864 / MS-89: 7 Biological and macromolecular crystallography Oral/poster MS: Fragment screening - 1 project, 100 datasets Keywords: crystallographic fragment screening, compound library, structure-based drug design Efficiently from Library to Hit – Crystallographic Fragment Screening in Berlin via Structurally Diverse Compound Libraries 1Helmholtz-Zentrum Berlin, Macromolecular Crystallography; 22 Philipps-Universität Marburg, Institute of Pharmaceutical Chemistry, Drug Design Group; 3MAX IV Laboratory, BioMAX; 4Helmholtz-Zentrum Berlin, Department Sample Environment External Resource:
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| 2:45pm - 5:10pm | MS-100: Stimuli-responsive crystalline compounds Location: Club B Session Chair: Chiara Massera Session Chair: Ivan Halasz Invited: Tomce Runcevski (USA), Helena Shepherd (UK) |
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2:45pm - 2:50pm
ID: 1827 / MS-100: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 718 / MS-100: 2 Chemical crystallography, crystal structures Invited lecture to session MS: Stimuli-responsive crystalline compounds Keywords: thermochromism; powder diffraction; Rietveld Structural Insights into the Temperature-induced Color Changes of [(CH3)2NH2]2NiCl4 Southern Methodist University, Dallas, United States of America External Resource:
3:20pm - 3:50pm
ID: 1052 / MS-100: 3 Chemical crystallography, crystal structures Invited lecture to session MS: Stimuli-responsive crystalline compounds Keywords: Switchable molecular materials Smart Molecular Materials: Synthesis, Structure and Properties University of Kent, Canterbury, United Kingdom External Resource:
3:50pm - 4:10pm
ID: 756 / MS-100: 4 All topics Oral/poster MS: Stimuli-responsive crystalline compounds Keywords: Crystal Engineering, Molecular Rotors and Switches, Molecular Dynamics, MOFs Ultra-Fast Rotors and Light Emitting Ligands in Metal-Organic Frameworks University of Milano Bicocca, Milano, Italy External Resource:
4:10pm - 4:30pm
ID: 160 / MS-100: 5 Chemical crystallography, crystal structures Oral/poster MS: Solid state reactions and dynamics, Stimuli-responsive crystalline compounds, Polymorphism and structural transformation of organic crystals from synthesis to characterization Keywords: bending crystals, crystal structure, molecular crystals, phase transition, polymorphism Shape-memory effects in molecular crystals 1New York University, Abu Dhabi, United Arab Emirates; 2Diamond Light Source, Didcot, Oxfordshire, OX11 0DE, United Kingdom External Resource:
4:30pm - 4:50pm
ID: 1156 / MS-100: 6 Chemical crystallography, crystal structures Oral/poster MS: Stimuli-responsive crystalline compounds Keywords: Azobenzene; Light-responsive; Cocrystal; Halogen bonding Low-power photo-carving of dye-volatile cocrystals: The sublime cutting edge of light-responsive materials McGill University, Montréal, Canada External Resource:
4:50pm - 5:10pm
ID: 1252 / MS-100: 7 Chemical crystallography, crystal structures Oral/poster MS: Solid state reactions and dynamics, Stimuli-responsive crystalline compounds Keywords: mechanical crystals, locomotion, photo-triggered phase transition, salicylideneamine Crystal locomotion driven by photo-triggered phase transition 1Graduate school of Advanced Science and Engineering, Waseda University, Tokyo, Japan; 2Research Organization for Nano & Life Innovation, Waseda University, Tokyo, Japan External Resource:
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