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: 29th Apr 2024, 03:05:20am CEST
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Session Overview |
| Date: Tuesday, 17/Aug/2021 | |||
| 9:00am - 9:50am | KN-13: Structural flexibility and disorder in functional materials Location: Terrace 2A Session Chair: Brendan Kennedy Andrew Goodwin | ||
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ID: 1464
/ KN-13: 1
Plenary and keynote Invited lecture to session Keywords: correlated disorder, metal–organic frameworks, diffuse scattering, flexibility Structural flexibility and disorder in functional materials University of Oxford, Oxford, United Kingdom External Resource:
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| 9:00am - 9:50am | KN-14: Quantum crystallography and spintronic materials Location: Terrace 2B Session Chair: Krzysztof Wozniak Piero Macchi | ||
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ID: 970
/ KN-14: 1
Plenary and keynote Invited lecture to session Keywords: quantum crystallography, electron density, spin density, coordination polymers Quantum crystallography and spintronic materials POLITECNICO DI MILANO, MILANO, Italy External Resource:
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| 9:00am - 9:50am | KN-15: Time resolved macromolecular crystallography Location: Club A Session Chair: Ivana Kuta Smatanova Arwen R Pearson | ||
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9:00am - 10:00am
ID: 1659 / KN-15: 1 Plenary and keynote Invited lecture to session Keywords: time-resolved structural biology, mechanistic enzymology Time-resolved macromolecular crystallography: no longer a niche pursuit? University of Hamburg, Hamburg, Germany External Resource:
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| 9:50am - 10:20am | Morning break 3: Exhibition, posters, coffee/tea Location: Exhibition and poster area | ||
| 10:20am - 12:45pm | MS-33: CryoEM for macromolecules - from single particles to microcrystals Location: Club A Session Chair: Jan Pieter Abrahams Session Chair: Jiri Novacek Invited: Nenad Ban (Switzerland), Dimple Karia (Netherlands) | ||
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10:20am - 10:25am
ID: 1763 / MS-33: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 1418 / MS-33: 2 Biological and macromolecular crystallography Invited lecture to session MS: CryoEM for macromolecules - from single particles to microcrystals Keywords: cryo-electron microscopy, protein synthesis, viral translation Structural basis of SARS-CoV-2 translational shutdown and programmed ribosomal frameshifting ETH Zurich, Zurich, Switzerland External Resource:
10:55am - 11:25am
ID: 906 / MS-33: 3 Biological and macromolecular crystallography Invited lecture to session MS: CryoEM for macromolecules - from single particles to microcrystals Keywords: cryo-EM, Single Particle Analysis, Tundra, Glacios, GABAA receptor Home source for cryo-EM 1Thermo Fisher Scientific, Materials and Structural Analysis Division, Achtseweg Noord, Eindhoven, Netherlands; 2Thermo Fisher Scientific Brno s.r.o, Materials & Structural Analysis, Brno, Czech Republic External Resource:
11:25am - 11:50am
ID: 806 / MS-33: 4 Biological and macromolecular crystallography Oral/poster MS: CryoEM for macromolecules - from single particles to microcrystals, Structural biology of viruses - in memory of Michael Rossmann Keywords: Flaviviruses, virus assembly, epidemic, cryo-EM, insect viruses High-resolution structures of immature and chimeric flaviviruses reveal key features redefining viral architecture and maturation 1Monash University, Clayton, VIC, Australia; 2The University of Queensland, Brisbane, QLD, Australia External Resource:
11:50am - 12:15pm
ID: 1190 / MS-33: 5 Biological and macromolecular crystallography Oral/poster MS: CryoEM for macromolecules - from single particles to microcrystals, Structural biology of viruses - in memory of Michael Rossmann, Structural biology of receptors, signaling and membrane proteins Keywords: rhinovirus, ICAM-1, cryo-EM, single particle analysis, receptor Receptor induced rearrangements of capsid and genome prime rhinovirus 14 for activation and uncoating CEITEC MU, Brno, Czech Republic External Resource:
12:15pm - 12:40pm
ID: 474 / MS-33: 6 Bursary application Poster MS: Structural bioinformatics, CryoEM for macromolecules - from single particles to microcrystals, Structural biology of viruses - in memory of Michael Rossmann, Structural biology of eukaryotic immune systems, Structural biology of receptors, signaling and membrane proteins, Protein design and engineering, Data-driven discovery in crystallography, Structural bioinformatics Posters only: Hot structures of biological importance, Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: Keywords: Mycobacterium tuberculosis, Enolase, X-ray crystallography, CryoEM, Molecular dynamics M. tuberculosis enolase: Crystal and Cryo-EM structures provide insights into 2-phosphoglycerate binding and catalysis 1National Institute of Immunology, New Delhi, India; 2National Centre for Biological Sciences, Bangalore 560065, India; 3Alagappa University ,Karaikudi, Tamil Nadu 630003, India; 4Infectious Disease Research Institute, 1616 Eastlake Avenue E, Suite 400, Seattle,WA98102, United States Bibliography
Dwivedy A, Jha B, Singh KH, Ahmad M, Ashraf A, Kumar D, Biswal BK. (2018). Serendipitous crystallization and structure determination of bacterioferritin from Achromobacter. Acta Crystallogr Sect F Struct Biol Commun 74:558–566. Mohammed Ahmad, Bhavya Jha, Satish Tiwari1, Abhisek Dwivedy,Richard Mariadasse, Ravikant Pal, Tanya Parish, J. jeyakanthan, Vinoth Kutti Ragunath and Bichitra Kumar Biswal, M. tuberculosis enolase: Crystal and Cryo-EM structures provide insights into 2-phosphoglycerate binding and catalysis (under review) | ||
| 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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| 10:20am - 12:45pm | MS-35: Polymorphism and structural transformation of organic crystals from synthesis to characterization Location: Club D Session Chair: Kenneth D. M. Harris Session Chair: Doris E. Braun Invited: David Bryce (Canada), Franziska Emmerling (Germany) | ||
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10:20am - 10:25am
ID: 1766 / MS-35: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 139 / MS-35: 2 Chemical crystallography, crystal structures Invited lecture to session MS: Polymorphism and structural transformation of organic crystals from synthesis to characterization Keywords: cocrystal, NMR, solid-state NMR, halogen bond, chalcogen bond Preparation strategies and solid-state NMR characterization of supramolecular architectures based on halogen bonds, chalcogen bonds, and pnictogen bonds University of Ottawa, Ottawa, Canada External Resource:
10:55am - 11:25am
ID: 1141 / MS-35: 3 Chemical crystallography, crystal structures Invited lecture to session MS: Polymorphism and structural transformation of organic crystals from synthesis to characterization Keywords: Cocrystals, mechanochemistry, in situ, polymorphism, time-resolved Mechanochemical cocrystal formation: Insights into polymorph control Federal Institute for Materials Research and Testing, Berlin, Germany External Resource:
11:25am - 11:45am
ID: 1082 / MS-35: 4 All topics Oral/poster MS: Polymorphism and structural transformation of organic crystals from synthesis to characterization, New trends in pharmaceutical materials, Crystallization mechanisms of small molecule systems Keywords: P1 structures; approximate symmetry; subperiodic symmetry Pervasive approximate symmetry in organic P1 structures University of Kentucky, Lexington, United States of America External Resource:
11:45am - 12:05pm
ID: 688 / MS-35: 5 Bursary application Oral/poster MS: Polymorphism and structural transformation of organic crystals from synthesis to characterization, Crystal structures of pharmaceutical and organic compounds from electron diffraction Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: polymorphism, electron diffraction, crystallization The Crystal Structure of Indomethacin Polymorph δ Solved by 3D Electron Diffraction 1Department of Materials and Environmental Chemistry, Stockholm University, Stockholm SE-106 91, Sweden; 2School of Pharmaceutical Sciences, Sun Yat-sen University, Guangzhou 510006, China Bibliography
“Polymorph evolution during crystal growth studied by 3D electron diffraction” Broadhurst, E. T., Xu, H., Clabbers, M. T. B., Lightowler, M., Nudelman, F., Zou, X. & Parsons, S. (2020). IUCrJ 7, 5-9 External Resource:
12:05pm - 12:25pm
ID: 1103 / MS-35: 6 Chemical crystallography, crystal structures Oral/poster MS: Polymorphism and structural transformation of organic crystals from synthesis to characterization, Crystallization mechanisms of small molecule systems Keywords: laser-induced nucleation, NPLIN, glycine, polymorphism, polarization switching Analysis of the experimental parameters impacting Non-Photochemical Laser-Induced nucleation of glycine in water 1SPMS, Centralesupelec, Gif sur Yvette, France; 2BUCT Paris Curie Engineer School, Beijing, China; 3Institute of Nuclear Sciences, Vinca, Serbia; 4EM2C, Centralesupelec, Gif sur Yvette, France External Resource:
12:25pm - 12:45pm
ID: 1279 / MS-35: 7 Chemical crystallography, crystal structures Oral/poster MS: Stimuli-responsive crystalline compounds, Polymorphism and structural transformation of organic crystals from synthesis to characterization Keywords: Time-resolved study, Photocrystallogrphy, Ultrafast dynamics, Polymorphs, Intramolecular charge transfer Photo-induced electron transfer in Pyrene-(CH2)2-N,N'-Dimethylaniline: Time-resolved pink Laue X-ray diffraction studies on crystalline polymorphs. 1Photon Science Division, Deutsches Elektronen-Synchrotron DESY, Hamburg, 22607, Germany; 2Center for Advanced Radiation Sources, The University of Chicago, Chicago, Illinois 60637, US.; 3Center for Nanoscale Materials, Argonne National Laboratory, Illinois 60439, US.; 4Institut für Röntgenphysik, Georg-August-Universität Göttingen, Göttingen, 37077, Germany External Resource:
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| 10:20am - 12:45pm | MS-36: Generalizations of crystallographic groups and their applications Location: 221-2 Session Chair: Gregory L McColm Session Chair: Eden Delight Miro Invited: Pavel Kalouguine (France), Martin Cramer Pedersen (Denmark) | ||
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10:20am - 10:25am
ID: 1765 / MS-36: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 726 / MS-36: 2 Theory, computation, modelling, data, standards Invited lecture to session MS: Generalizations of crystallographic groups and their applications Keywords: hyperbolic geometry, symmetry groups, chemical nets, graph embeddings, minimal surfaces Behind the curve: Generating and analysing nets and tessellations on periodic minimalsurfaces in their universal covering space 1Niels Bohr Institute, University of Copenhagen; 2Department of Food Science, University of Copenhagen; 3School of Chemistry, University of Sydney External Resource:
10:55am - 11:25am
ID: 1203 / MS-36: 3 Physics and fundamental crystallography Invited lecture to session MS: Generalizations of crystallographic groups and their applications Keywords: aperiodic solids, quasicrystals, matching rules, diffraction, density Flat-branched semisimplicial complexes: a versatile tool for aperiodic solids 1Laboratoire de Physique des Solides, Université Paris-Saclay, Orsay, France; 2Directeur de recherche honoraire, CNRS, France External Resource:
11:25am - 11:45am
ID: 354 / MS-36: 4 Bursary application Oral/poster MS: Generalizations of crystallographic groups and their applications Keywords: local and global color symmetry, coordinated colorings, chromatic groups Coordinated Colorings and their Chromatic Groups 1Southern Luzon State University - Lucena Campus, Lucena City, 4301, Philippines; 2Department of Mathematics and Physics, Central Luzon State University, Science City of Munoz, Nueva Ecija 3120, Philippines; 3Department of Mathematics, Ateneo de Manila University, Quezon City, Metro Manila 1108, Philippines Bibliography
A.K.M. Abila, M.L.A.N. De Las Peñas, and E.C. Taganap. “Local and global color symmetries of a symmetrical pattern”, Acta Crystallographica Section A: Foundations and Advances 75(5). External Resource:
11:45am - 12:05pm
ID: 978 / MS-36: 5 Theory, computation, modelling, data, standards Oral/poster MS: Generalizations of crystallographic groups and their applications Keywords: magnetic superspace group, superspace symmetry detection, incommensurate, isotropy subgroup Advances in the application of magnetic and non-magnetic superspace-group symmetry Brigham Young University, Physics & Astronomy, Provo, Utah, USA External Resource:
12:05pm - 12:25pm
ID: 1107 / MS-36: 6 Theory, computation, modelling, data, standards Oral/poster MS: Methods and software developments for magnetic-structure analysis, Generalizations of crystallographic groups and their applications, Crystal structure prediction Keywords: symmetry, magnetic ordering, magnetic groups, neutron diffraction Magnetic modes compatible with the symmetry of crystals University of Warsaw, Warsaw, Poland External Resource:
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| 10:20am - 12:45pm | MS-37: Total scattering Location: Terrace 2A Session Chair: Pierre Bordet Session Chair: Emil Bozin Invited: Stephan Rosenkranz (USA), Bo Brummerstedt Iversen (Denmark) | ||
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10:20am - 10:25am
ID: 1767 / MS-37: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 797 / MS-37: 2 Methods and instruments Invited lecture to session MS: Total scattering Keywords: 3D-PDF, local structure, nucleation, frustrated magnetism Pair Distribution Function Analysis in Materials Science Aarhus University, Aarhus, Denmark External Resource:
10:55am - 11:25am
ID: 868 / MS-37: 3 Methods and instruments Invited lecture to session MS: Total scattering Keywords: total scattering, single crystal diffuse scattering, complex disorder, short range correlations Recent developments in measuring and analysing large 3D volumes of scattering data to investigate the role of complex disorder on crystalline materials properties Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, United States of America External Resource:
11:25am - 11:45am
ID: 766 / MS-37: 4 Methods and instruments Oral/poster MS: Total scattering, Disordered materials: spectroscopic and scattering techniques Keywords: Interfaces; Pair distribution function (PDF); Non-negative matrix factorisation (NMF) Extracting interface correlations from the pair distribution function of composite materials 1Department of Chemistry, University of Oxford, South Parks Road, Oxford, OX1 3QR, U.K; 2ISIS Facility, Rutherford Appleton Laboratory, Harwell Science and Innovation Cam- pus, Didcot, OX11 0QX, U.K. External Resource:
11:45am - 12:05pm
ID: 1143 / MS-37: 5 Methods and instruments Oral/poster MS: Total scattering Keywords: total scattering; pair distribution function; thin films; grazing incidence Total scattering at grazing incidence to study real thin film systems at variable temperature 1Deutsches Elektronen-Synchrotron DESY, Hamburg, Germany; 2Department of Chemistry, Aarhus University, 8000 Aarhus C, Denmark External Resource:
12:05pm - 12:25pm
ID: 976 / MS-37: 6 All topics Oral/poster MS: Magnetic structures of novel and functional materials, Total scattering Keywords: pair distribution function, magnetic pair distribution function, thermoelectric, antiferromagnet Magnetic pair distribution function analysis of antiferromagnetic semiconductor MnTe Brigham Young University, Provo, United States of America External Resource:
12:25pm - 12:45pm
ID: 971 / MS-37: 7 All topics Oral/poster MS: Total scattering Keywords: local structure; pair distribution function; total scattering The local structure fingerprint of dual orbital degeneracy lifting in a strongly correlated electron system 1Condensed Matter Physics and Materials Science Division, Brookhaven National Laboratory, Upton, NY 11973, USA; 2Department of Physics and Astronomy, University of Tennessee, Knoxville, TN 37996, USA; 3Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA; 4Photon Sciences Division, Brookhaven National Laboratory, Upton, NY 11973, USA; 5Department of Applied Physics and Applied Mathematics, Columbia University, New York, NY 10027, USA External Resource:
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| 10:20am - 12:45pm | MS-38: Structural, electronic and magnetic ordering: From fundamental physics to functionality Location: Club C Session Chair: Javier Sanchez-Benitez Session Chair: Ovidiu Garlea Invited: Christian Balz (USA), Mark Senn (UK) | ||
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10:20am - 10:25am
ID: 1768 / MS-38: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 1278 / MS-38: 2 Physics and fundamental crystallography Invited lecture to session MS: Structural, electronic and magnetic ordering: From fundamental physics to functionality Keywords: quantum magnetism; Kitaev materials; neutron scattering Magnetic Phase diagram of alpha-RuCl3 Oak Ridge National Laboratory, Oak Ridge, United States of America External Resource:
10:55am - 11:25am
ID: 1478 / MS-38: 3 Physics and fundamental crystallography Invited lecture to session MS: Structural, electronic and magnetic ordering: From fundamental physics to functionality Keywords: Manganites, CMR, Orbital order, charge order, Jahn-Teller Striping of orbital-order with charge-disorder in optimally doped manganites University of Warwick, Coventry, United Kingdom External Resource:
11:25am - 11:45am
ID: 877 / MS-38: 4 All topics Oral/poster MS: Structural, electronic and magnetic ordering: From fundamental physics to functionality, Phase transitions in complex materials (structure and magnetism), Total scattering Keywords: vanadium oxide, spinel, orbital molecule, metal-insulator transition Formation and ordering of orbital molecules in AV2O4 spinels 1School of Chemistry, University of St Andrews, North Haugh, St Andrews KY16 9ST, United Kingdom; 2Centre for Science at Extreme Conditions and School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh EH9 3FD, United Kingdom External Resource:
11:45am - 12:05pm
ID: 472 / MS-38: 5 Bursary application Oral/poster MS: Structural, electronic and magnetic ordering: From fundamental physics to functionality, Perovskites, Complex structures of minerals and inorganic materials Keywords: Perovskite, Hybrid materials, Coordination polymers Perovzalates: a family of perovskite-related oxalates 1Department of Chemistry - Ångstrom Laboratory, Uppsala University, 751 21 Uppsala, Sweden; 2School of Chemistry, University of St Andrews, St Andrews, Fife, KY16 9ST, UK; 3School of Physics, University of St Andrews, St Andrews, Fife, KY16 9SS, UK Bibliography
Perovzalates: a family of perovskite-related oxalates R. Clulow, A. J. Bradford, S. L. Lee and P. Lightfoot, Dalt. Trans., 2019, 48, 14461–14466. A hybrid fluoride layered perovskite, (enH2)MnF4 T. Li, R. Clulow, A. J. Bradford, S. L. Lee, A. M. Z. Slawin and P. Lightfoot, Dalt. Trans., 2019, 48, 4784-4787 New sarcosine-metal halide complexes related to ferroelectric TSCC R. Clulow and P. Lightfoot, CrystEngComm, 2018, 20, 4012–4019. Ferrielectricity in the metal-organic ferroelectric tris sarcosine calcium chloride J. F. Scott, F. D. Morrison, A. M. Z. Slawin, P. Lightfoot, R. Clulow, A. S. A. Gherson, A. M. Bumstead, J. Gardner, S. C. Capelli, M. R. Probert, S. Sahoo, J. S. Young, R. S. Katiyar and E. K. H. Salje, Phys. Rev. B, 2017, 95, 094119. External Resource:
12:05pm - 12:25pm
ID: 929 / MS-38: 6 Physics and fundamental crystallography Oral/poster MS: Structural, electronic and magnetic ordering: From fundamental physics to functionality, Perovskites Keywords: Aurivillius, anion-order, ferroic, non-centrosymmetric, magnetic structure Aurivillius oxyfluorides: nuclear and magnetic order and the role of the anion sublattice Durham University, Durham, United Kingdom External Resource:
12:25pm - 12:45pm
ID: 1217 / MS-38: 7 All topics Oral/poster MS: Structural, electronic and magnetic ordering: From fundamental physics to functionality, Phase transitions in complex materials (structure and magnetism), Composite and Incommensurate modulated crystals: structural and physical properties Keywords: intermartensitic phase transformation, ferroelastic Ni-Mn-Ga; modulated structures, martensite, Heusler alloys Intermartensitic transformation between modulated structures in Heusler Ni-Mn-Ga(-Fe) single crystals 1FZU - Institute 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; 3Faculty of Mathematics and Physics, Charles University, Ke Karlovu 5, 12116 Prague 2, Czech Republic; 4Institut Laue-Langevin, 71 avenue des Martyrs, CS 20156, 38042 Grenoble cedex 9, France External Resource:
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| 10:20am - 12:45pm | MS-39: Quantum crystallography in materials science Location: Terrace 2B Session Chair: Simon Grabowsky Session Chair: Jean-Michel Gillet Invited: Rebecca Scatena (UK), Cherif Matta (Canada) | ||
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10:20am - 10:25am
ID: 1769 / MS-39: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 349 / MS-39: 2 Physics and fundamental crystallography Invited lecture to session MS: Quantum crystallography in materials science Keywords: structure-property correlation; magnetism; quantum crystallography; coordination polymers Formate-mediated Magnetic Superexchange in the Model Hybrid Perovskite [(CH3)2NH2]Cu(HCOO)3: Applicability criteria for the GKA rules 1University of Oxford, Oxford, United Kingdom; 2Polytechnic of Milan, Milan, Italy; 3University College London, London, United Kingdom External Resource:
10:55am - 11:25am
ID: 1337 / MS-39: 3 Physics and fundamental crystallography Invited lecture to session MS: Quantum crystallography in materials science Keywords: ATP synthase; chemiosmotic theory, mitochondrial biophysics, molecular electric field, molecular electrostatic potential The Electric Field of ATP-Synthase 1Département de chimie, Université Laval, Québec, QC, Canada G1V0A6; 2Department of Chemistry and Physics, Mount Saint Vincent University, Halifax, NS, Canada B3M2J6; 3Chemical Computing Group (CCG), Sherbrooke Street West, Montreal, QC, Canada H3A2R7; 4Department of Chemistry, Saint Mary's University, Halifax, NS, Canada B3H3C3 External Resource:
11:25am - 11:45am
ID: 819 / MS-39: 4 Physics and fundamental crystallography Oral/poster MS: Quantum crystallography in materials science Keywords: Metal-organic framework; Bonding; Melting; Solid solution; Thermal stability Thermal stability of Glass forming Metal-Organic Framework: Role of metal-ligand bonding 1Center for Materials Crystallography, Department of Chemistry and iNano, Aarhus University, Aarhus 8000, Denmark; 2Faculty of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8571, Japan External Resource:
11:45am - 12:05pm
ID: 826 / MS-39: 5 All topics Oral/poster MS: Quantum crystallography in materials science, Quantum crystallography research, Quantum crystallography challenges and newest accomplishments Keywords: Chemical bonding, thermoelectric materials, quantum crystallography, materials science Chemical bonding origin of the thermoelectric power factor in Half-Heusler semiconductors Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, United Kingdom External Resource:
12:05pm - 12:25pm
ID: 887 / MS-39: 6 Physics and fundamental crystallography Oral/poster MS: Quantum crystallography in materials science, Composite and Incommensurate modulated crystals: structural and physical properties Keywords: thermoelectric superlattice materials, alloys, electron diffraction, charge densities, chemical bonding Towards the measurement of bonding electron densities in nanostructured materials 1Department of Materials Science, Monash University, Victoria 3800, Australia; 2Department of Physics, Norwegian University of Science and Technology (NTNU), Trondheim, Norway; 3School of Engineering and Applied Sciences, Harvard University, Cambridge, USA; 4Department of Physics, Chalmers University of Technology, Gothenburg, Sweden; 5Monash Centre for Electron Microscopy, Monash University, Victoria 3800, Australia. External Resource:
12:25pm - 12:45pm
ID: 557 / MS-39: 7 Bursary application Oral/poster MS: Quantum crystallography in materials science, Quantum crystallographic studies on intra/inter-molecular interactions, Quantum crystallography challenges and newest accomplishments Keywords: Hirshfeld Atom Refinement (HAR); transition metals; hydrogen positions; organometallic compounds; crystallographic software Towards accurate positions of hydrogen atoms bonded to heavy metal atoms University of Warsaw, Warsaw, Poland Bibliography
[1] Woińska, M., Grabowsky, S., Dominiak, P. M., Woźniak, K. & Jayatilaka, D. (2016). Sci. Adv. 2, e1600192. [2] F. Kleemiss, O. V. Dolomanov, M. Bodensteiner, N. Peyerimhoff, L. Midgley, L. J. Bourhis, A. Genoni, L. A. Malaspina, D. Jayatilaka, J. L. Spencer, F. White, B. Grundkötter-Stock, S. Steinhauer, D. Lentz, H. Puschmann, S. Grabowsky (2021). Chem. Sci. 12, 1675-1692. [3] Chodkiewicz, M. L., Migacz, S., Rudnicki, W., Makal, A., Kalinowski, J. A., Moriarty, N. W., Grosse-Kunstleve, R. W., Afonine, P. V., Adams, P. D. & Dominiak, P. M. (2018). J. Appl. Cryst. 51, 193-199. [4] Woińska, M., Chodkiewicz, M. L. and Woźniak, K., (2021). Chem. Commun., DOI: 10.1039/d0cc07661a, accepted. External Resource:
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| 10:20am - 12:45pm | MS-40: New applications of coherent scattering Location: 223-4 Session Chair: Ian Robinson Session Chair: Christian Gutt Invited: Johanned Ihli (Switzerland), Foivos Perakis (Sweden) | ||
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10:20am - 10:25am
ID: 1770 / MS-40: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 1014 / MS-40: 2 All topics Invited lecture to session MS: New applications of coherent scattering Keywords: X-ray Photon Correlation Spectroscopy, XPCS, Supercooled Water, Protein dynamics Molecular movies with X-ray photon correlation spectroscopy Physics Department, Stockholm University, Stockholm, Sweden External Resource:
10:55am - 11:25am
ID: 597 / MS-40: 3 Methods and instruments Invited lecture to session MS: New applications of coherent scattering Keywords: BCDI, PXCT, Calcite, Additives, Composite Visualizing the effect additives have on the nanostructure of individual bio-inspired calcite crystal 1Paul Scherrer Institute, Villigen PSI, Switzerland; 2University of Leeds; 3University of Sheffield; 4Argonne National Laboratory; 5University College London External Resource:
11:25am - 11:45am
ID: 1145 / MS-40: 4 Methods and instruments Oral/poster MS: New applications of coherent scattering Keywords: plane-wave CDI; cryo-imaging; operando; XPCS, DLSR Cateretê: The Coherent X-ray Scattering Beamline at the 4th generation synchrotron facility SIRIUS Brazilian Synchrotron Light Laboratory (LNLS), Brazilian Center for Research in Energy and Materials (CNPEM) External Resource:
11:45am - 12:05pm
ID: 1060 / MS-40: 5 Methods and instruments Oral/poster MS: New applications of coherent scattering Keywords: topological defects; Bragg coherent diffractive imaging; ptychographic X-ray computed tomography; ferroelectric materials; photonic structures Burning cups and donuts: what coherent X-rays can reveal about topological defects 1European Synchrotron Radiation Facility, 71 Avenue des Martyrs, 38000 Grenoble, France; 2Tohoku University, Laboratory for Nanoelectronics and Spintronics, Sendai 980-8577, Japan; 3Department of Materials Science and Engineering, Rensselaer Polytechnic Institute, NY 12180 Troy, USA External Resource:
12:05pm - 12:25pm
ID: 1302 / MS-40: 6 Methods and instruments Oral/poster MS: New applications of coherent scattering Keywords: coherent diffraction imaging, forbidden reflection, resonant X-ray scattering Coherent diffraction imaging at space-group forbidden reflections 1SIMaP, CNRS / Grenoble INP / Univ Grenoble Alpes, France; 2CEA, IRIG, France; 3ESRF, France; 4Diamond Light Source, United Kingdom External Resource:
12:25pm - 12:45pm
ID: 698 / MS-40: 7 All topics Oral/poster MS: New applications of coherent scattering Keywords: Machine Learning, Phase problem, Nanocrystal Structure, Coherent Imaging Machine Leaning approach to the phase problem in Bragg Coherent Diffraction Imaging University College, London, United Kingdom External Resource:
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| 10:20am - 12:45pm | SMS-3: Online crystallography: Tools, apps and web services Location: Club H Session Chair: Eugene Krissinel Session Chair: Christian Bertram Hübschle Invited: Mois Ilia Aroyo (Spain), Victor Lamzin (Germany) | ||
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10:20am - 10:25am
ID: 1837 / SMS-3: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 834 / SMS-3: 2 Special Sessions Invited lecture to session Special sessions: Online crystallography: Tools, apps and web services Keywords: online symmetry database; space-group symmetry; symmetry relations between space groups; crystallographic point groups Symmetry database of International Tables online 1eFaber Soluciones Inteligentes SL., Bilbao (Spain); 2Institute of Applied Geosciences, Karlsruhe Institute of Technology, Karlsruhe (Germany); 3Editorial Office, International Union of Crystallography, Chester (England); 4Departamento de Física, Universidad del País Vasco UPV/EHU, Bilbao (Spain) External Resource:
10:55am - 11:25am
ID: 1535 / SMS-3: 3 All topics Invited lecture to session Special sessions: Online crystallography: Tools, apps and web services Keywords: ARP/wARP, web services, model building, macromolecular crystallography, cryo-electron microscopy Macromolecular Model Building Over the Web EMBL, Hamburg, Germany 11:25am - 11:45am
ID: 1213 / SMS-3: 4 Special Sessions Oral/poster Special sessions: Online crystallography: Tools, apps and web services Keywords: resilience, call out, on call, support, MX Live monitoring onsite, remote and unattended data collection on synchrotron MX beamlines Diamond Light Source, Harwell Science and Innovation Campus, Chilton, Didcot, OX11 0DE, UK External Resource:
11:45am - 12:05pm
ID: 967 / SMS-3: 5 Special Sessions Oral/poster Special sessions: Exemplary practice in chemical, biological and materials database archiving, Introduction to machine learning, Online crystallography: Tools, apps and web services Keywords: machine learning, lattice energy prediction, crystal invariant and similarities, continuous classification of crystals Introduction to invariant-based machine learning for periodic crystals University of Liverpool, Liverpool, United Kingdom External Resource:
12:05pm - 12:25pm
ID: 1435 / SMS-3: 6 All topics Oral/poster Special sessions: Online crystallography: Tools, apps and web services Keywords: CCP4, macromolecular crystallography, web applications, cloud Solving Macromolecular Structures Online with CCP4 Science and Technology Facilities Council, Didcot, United Kingdom External Resource:
12:25pm - 12:45pm
ID: 1872 / SMS-3: 7 General interest Oral/poster Special sessions: Online crystallography: Tools, apps and web services Keywords: online server, open science, molecular interactions, binding affinities, protein stability eSPC, an Online Data Analysis Platform for Molecular Biophysics EMBL, Hamburg, Germany External Resource:
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| 12:45pm - 2:45pm | ECA-ECM: ECM programme committees Location: Club H Session Chair: Sylvain Ravy ECM programme committee meetings -Versaille,Padova | ||
| 12:45pm - 2:45pm | Lunch 3: Exhibition, posters, lunches Location: Exhibition and poster area | ||
| 1:00pm - 2:00pm | Meeting 3 - Journals: Commission on Journals open meeting Location: Club A Session Chair: Andrew Allen Session Chair: Peter Raymond Strickland | ||
| 1:30pm - 2:00pm | CS-4: Commercial session - MiTeGen: Innovations in Crystallography and CryoEM Location: Terrace 2A Session Chair: Milan Dopita 30 min company presentation | ||
| 2:50pm - 3:40pm | PL-1: How data have revealed the structural universe Location: Panorama Session Chair: John Richard Helliwell Helen Berman | ||
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ID: 714
/ PL-1: 1
Plenary and keynote Invited lecture to session Keywords: structural biology, data resources The data universe of structural biology 1Rutgers University, United States of America; 2University of Southern California, United States of America External Resource:
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| 3:45pm - 4:40pm | Bragg: W.H. and W.L. Bragg Prize Location: Panorama Session Chair: Elena Boldyreva | ||
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ID: 1013
/ Bragg: 1
Plenary and keynote Invited lecture to session Keywords: structural immunology, antibodies, malaria, structure-guided immunogen design Structure-guided design of next-generation malaria vaccine The Hospital for Sick Children, Toronto, Canada External Resource:
ID: 1003
/ Bragg: 2
Plenary and keynote Invited lecture to session Keywords: SARS, entropy, fragments, X-ray crystallography Targeting COVID-19 Viral Enzymes in an Evolving Landscape of Publishing and Peer Review UCSF, San Francisco, United States of America External Resource:
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| 4:40pm - 5:40pm | Afternoon break 3: Poster session B1, exhibition, coffee/tea Location: Exhibition and poster area | ||
| 4:40pm - 5:40pm | Poster - 17 Biocrystallography: Macromolecular and biological crystallography
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ID: 1944
/ Poster - 17 Biocrystallography: 1
Poster session abstracts Poster Poster session abstracts ID: 1469
/ Poster - 17 Biocrystallography: 2
Poster sessions Poster Posters only: Hot structures of biological importance Keywords: SFX, MyD88, pro-inflammatory, higher-order MyD88 TIR domain higher-order assembly interactions revealed by serial femtosecond crystallography 1Australian Research Council Centre of Excellence in Advanced Molecular Imaging, Department of Chemistry and Physics, La Trobe Institute for Molecular Science, La Trobe University, Melbourne, Victoria, Australia; 2Department of Materials and Environmental Chemistry, Stockholm University, Stockholm, Sweden; 3School of Chemistry and Molecular Biosciences, The University of Queensland, Brisbane, Queensland, Australia; 4Institute for Glycomics, Griffith University, Southport, Queensland, Australia; 5EMBL Australia Node in Single Molecule Science, University of New South Wales, Kensington, New South Wales, Australia; 6Institute for Molecular Bioscience, The University of Queensland, Brisbane, Queensland, Australia; 7Cambridge Institute for Medical Research, University of Cambridge, Cambridge, UK; 8Linac Coherent Light Source, SLAC National Accelerator Laboratory, Menlo Park, California, USA; 9Australian Infectious Diseases Research Centre, The University of Queensland, Brisbane, Queensland, Australia; 10These authors contributed equally: Susannah Holmes, Max T. B. Clabbers; 11Present address: Department of Biological Chemistry, University of California Los Angeles, Los Angeles, California, USA External Resource:
ID: 1452
/ Poster - 17 Biocrystallography: 3
Biological and macromolecular crystallography Poster Posters only: Hot structures of biological importance, Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: ubiquitin ligase x-ray crystallography Crystal structure of atypical ubiquitin ligase PCAF_N 1Nara Institute of Science and Technology; 2The University of Tokyo; 3National Center for Global Health and Medicine; 4High Energy Accelerator Research Organization (KEK) External Resource:
ID: 1434
/ Poster - 17 Biocrystallography: 4
Biological and macromolecular crystallography Poster Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: beta-propeller, lectin, Photorhabdus Structural characterization of seven-bladed beta-propeller lectin family from Photorhabdus laumondii 1National Centre for Biomolecular research, Masaryk University, Brno, Czech Republic; 2Central European Institute of Technology, Brno, Czech Republic; 3Department of Biochemistry, Faculty of Science, Masaryk University, Brno, Czech Republic External Resource:
ID: 1591
/ Poster - 17 Biocrystallography: 5
Poster sessions Poster Keywords: tau, Alzheimer's disease, antibody, Fab domain Structural study of the inhibitory mechanism of tau recognition antibody to tau aggregation 1Osaka Medical and Pharmaceutical University, Osaka, Japan; 2Pharmacrea Kobe, Hyogo, Japan External Resource:
ID: 1588
/ Poster - 17 Biocrystallography: 6
Biological and macromolecular crystallography Poster Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: non-structural proteins; avian Orthoreovirus; σNS; μNS; viroplasm Molecular-biology and structural study of Avian orthoreovirus non-structural proteins 1University of South Bohemia in České Budějovice, České Budějovice, Czech Republic; 2Biology Centre CAS, Laboratory of electron Microscopy, Ceske Budejovice, Czech Republic; 3University of Leeds, School of Molecular and Cellular Biology, The Astbury Centre for Structural Molecular Biology, Leeds, UK External Resource:
ID: 1594
/ Poster - 17 Biocrystallography: 7
Biological and macromolecular crystallography Poster Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: S-layer, SlpA, Lactobacillus Surface Layer Proteins of Lactobacillus acidophilus - A Story of SlpA and SlpX 1Institute of Molecular Biosciences, University of Graz, Austria; 2Structural Biology, Crystallographic Methods group at IBMB-CSIC, Barcelona; 3Structural Biology, ICREA at IBMB-CSIC, Barcelona; 4BioTechMed, Graz; 5Field of Excellence BioHealth, University of Graz, 8010 Graz, Austria External Resource:
ID: 1557
/ Poster - 17 Biocrystallography: 8
Biological and macromolecular crystallography Poster Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: lafora disease, protein targeting to glycogen (PTG), protein phosphatase 1 (PP1), The carbohydrate binding type-21 (CBM21), glycogen targeting Structural characterization of the PTG and PTG/PP1 complex 1University of Trento, Department of Cellular, Computational and Integrative Biology (CIBIO), Trento, Italy.; 2Protein Facility, Elettra Sincrotrone Trieste S.C.p.A, Italy; 3University of Padova, Department of Chemical Sciences (DiSC), Padova, Italy; 4CNR – Institute of Crystallography, Trieste, Italy External Resource:
ID: 1553
/ Poster - 17 Biocrystallography: 9
Poster sessions Poster Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: x-ray biocrystallography, type IV secretion system, VirB8, multiple protein structural alignements OrfG, a VirB8-like protein encoded by an integrative and conjugative element in S. thermophilus, has a trimeric architecture with intertwined subunits that may be involved in the Gram-positive Conj-T4SS. 1CRM², Nancy, France; 2Université de Lorraine, INRAE, DynAMic, Nancy, France External Resource:
ID: 1481
/ Poster - 17 Biocrystallography: 10
Poster sessions Poster MS: Null Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics), Methods, instrumentation (if it does not fit to any specific topics) Keywords: native SAD, solution-free mounting tool, automation, robots A solution-free crystal-mounting platform for native SAD Faculty of Advanced Life Science, Hokkaidou University, Sapporo, Japan External Resource:
ID: 1531
/ Poster - 17 Biocrystallography: 11
Biological and macromolecular crystallography Poster Keywords: EHEP; akuBGL; biofuel; phlorotannin binding Structural insights into the phlorotannin binding of EHEP and akuBGL for producing biofuel from brown algae 1Faculty of Advanced Life Science, Hokkaido university; 2Graduate School of Bioscience and Bioindustry, Tokushima University External Resource:
ID: 1533
/ Poster - 17 Biocrystallography: 12
Poster sessions Poster MS: Null Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: C-reactive protein, monomeric C-reactive protein, CRP, C1q Structural studies of C-reactive Protein Keele University, Staffordshire, United Kingdom External Resource:
ID: 1698
/ Poster - 17 Biocrystallography: 13
Biological and macromolecular crystallography Poster Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: stringent response, alarmones, stress response, X-ray crystallography Structural studies of bacterial small alarmone hydrolases Aarhus University, Aarhus, Denmark External Resource:
ID: 1697
/ Poster - 17 Biocrystallography: 14
Biological and macromolecular crystallography Poster Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: Toxin-antitoxin systems, tolerance, crystallography Investigation of possible tolerance mutations in a VapBC Toxin-Antitoxin system through structure determination Department of Molecular Biology and Genetics, Aarhus University, Gustav Wieds Vej 10, DK-8000, Aarhus C, Denmark External Resource:
ID: 1665
/ Poster - 17 Biocrystallography: 15
Poster sessions Oral/poster Posters only: Structural biology of receptors, membrane proteins Keywords: Vibrio cholerae, transcription factor, protein-protein interaction Investigations on Vibrio cholerae sensory regulator ToxR University of Graz, Graz, Austria External Resource:
ID: 1486
/ Poster - 17 Biocrystallography: 16
Biological and macromolecular crystallography Poster Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: FAD-dependent oxidoreductase, glucose-methanol-choline superfamily of oxidoreductases, crystallographic fragment screening FAD-dependent oxidoreductase from Chaetomium thermophilum: Crystallographic fragment screening-based identification of putative substrates 1Institute of Biotechnology of the Czech Academy of Sciences, v.v.i., Průmyslová 595, 252 50 Vestec, Czech Republic; 2Faculty of Nuclear Sciences and Physical Engineering, Czech Technical University in Prague, Břehová 7, 115 19 Prague 1, Czech Republic; 3Novozymes A/S, Biologiens Vej 2, 2800 Kgs. Lyngby, Denmark, External Resource:
ID: 1857
/ Poster - 17 Biocrystallography: 17
Poster sessions Poster Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: Inhibitors of human carbonic anhydrase, CA IX, carborane and cobalt bis(dicarbollide) clusters Structure-assisted design of inhibitors of CA IX enzyme based on polyhedral boron compounds 1Institute of Organic Chemistry and Biochemistry AS CR, Praha, Czech Republic; 2Institute of Inorganic Chemistry of the Czech Academy of Sciences; 3Institute of Molecular and Translational Medicine; 4Institute of Molecular Genetics of the Czech Academy of Sciences External Resource:
ID: 1843
/ Poster - 17 Biocrystallography: 18
Bursary application Poster Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: ABC transporter; secondary transporter; symporter Understanding the structural and functional aspects of a novel Mg2+-citrate-binding protein Department of Biosciences and Bioengineering, Indian Institute of Technology Guwahati, India, Guwahati, India Bibliography
1. Mandal, S. K., Nayak, S. G. and Kanaujia, S. P. (2021). Identification and characterization of metal uptake ABC transporters in Mycobacterium tuberculosis unveil their ligand specificity. International Journal of Biological Macromolecules, 185, 324-337. 2. Hemant, K., Mandal, S. K., Gogoi, P. and Kanaujia, S. P. (2021). Structural and functional role of invariant water molecules in matrix metalloproteinases: a data-mining approach. Journal of Biomolecular Structure and Dynamics, 1-12. 3. Chandravanshi, M., Sharma, A., Dasgupta, P., Mandal, S. K. and Kanaujia, S. P. (2019). Identification and characterization of ABC transporters for carbohydrate uptake in Thermus thermophilus HB8. Gene, 696, 135-148. 4. Mandal, S.K., Adhikari, R., Sharma, A., Chandravanshi, M., Gogoi, P. and Kanaujia, S.P. (2019). Designating ligand specificities to metal uptake ABC transporters in Thermus thermophilus HB8. Metallomics - Royal Society of Chemistry. 11, 597-612. 5. Mandal, S.K., Chandravanshi, M., Gogoi, P. and Kanaujia, S.P. (2017). In silico characterization of TTHA0596: A potential Zn2+ binding protein of ATP-binding cassette transporter. Gene Reports, 6, 132–141. 6. Deshmukh, R.A., Jagtap, S., Mandal, M.K. and Mandal, S.K. (2016). Purification, biochemical characterization and structural modelling of alkali-stable β-1,4-xylan xylanohydrolase from Aspergillus fumigatus R1 isolated from soil. BMC Biotechnology, 16 (1), 11. 7. Gogoi, P., Chandravanshi, M., Mandal, S.K., Srivastava, A. and Kanaujia, S.P. (2015). Heterogeneous behavior of metalloproteins towards metal ion binding and selectivity: insights from molecular dynamics studies. Journal of Biomolecular Structure and Dynamics, 34 (7), 1470-1485. External Resource:
ID: 1844
/ Poster - 17 Biocrystallography: 19
Bursary application Poster Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: ABC transporter, membrane asymmetry, phospholipid, transport MlaC represents a unique class of solute-binding proteins Department of Biosciences and Bioengineering, Indian Institute of Technology Guwahati (IITG), Guwahati , India Bibliography
1. Dutta, A., Chandravanshi, M. and Kanaujia, S.P. (2021). Conserved features of the MlaD domain aid the trafficking of hydrophobic molecules. Proteins: Structure, Function, and Bioinformatics. Accepted. 2. Sinha, A.K., Dutta, A., Chandravanshi, M. and Kanaujia, S.P. (2019). An insight into bacterial phospholipase C classification and their translocation through Tat and Sec pathways: A data mining study. Meta Gene. 20, 100547. 3. Adhikari, R., Singh, D., Chandravanshi, M., Dutta, A. and Kanaujia, S.P. (2017). UgpB, a periplasmic component of the UgpABCE ATP-binding cassette transporter, predominantly follows the sec translocation pathway. Meta Gene. 13, 129-139. 4. Govindu, P.C., Chakraborty, P., Dutta, A. and Gowd, K.H. (2017). Structural space of intramolecular peptide disulfides: Analysis of peptide toxins retrieved from venomous peptide databases. Computational Biology and Chemistry. 2017, 68, 194-203. 5. Dutta, H. and Dutta, A. (2016). The microbial aspect of climate change. Energy, Ecology and Environment. 1(4): 209-232. 6. Dutta, A. and Dutta, H. (2015). Some drawbacks of the higher education system in India. Current Science. 109(12), 2174-2175. 7. Dutta, H. and Dutta, A. (2012). Seminars on biodiversity-do they inspire people? Current Science. 102(5), 657. External Resource:
ID: 1885
/ Poster - 17 Biocrystallography: 20
Poster sessions Poster MS: Null Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics), Structural biology of enzymes Keywords: stefin, cystatin, protease inhibition, protein crystallography, cathepsin Evolutionary upgrade of stefins for secretion in parasites 1Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, Flemingovo nám. 2, Prague, 166 10, Czechia; 2Institute of Parasitology, Biology Centre of Czech Academy of Sciences, Branišovská 1160/31, České Budějovice, 370 05, Czechia; 3Institute of Parasitology, University of Zurich, Winterthurerstrasse, Zurich, CH-8057, Switzerland External Resource:
ID: 1868
/ Poster - 17 Biocrystallography: 21
All topics Oral/poster MS: 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 biology of receptors, signaling and membrane proteins Keywords: photosensory receptors, photobodies, integrative time-resolved structural biology, small-angle neutron scattering (SANS), fluorescence correlation spectroscopy (FCS). Light-induced oligomerization of the transcription factor EL222 1Institute of Biotechnology CAS v.v.i., Vestec, Czech Republic; 2Institut Laue-Langevin, Grenoble, France | ||
| 4:40pm - 5:40pm | Poster - 18 CryoEM: Cryo-EM Session Chair: Jose-Maria Carazo Session Chair: Jiri Novacek
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ID: 1945
/ Poster - 18 CryoEM: 1
Poster session abstracts Poster Poster session abstracts ID: 168
/ Poster - 18 CryoEM: 2
Biological and macromolecular crystallography Oral/poster MS: CryoEM for macromolecules - from single particles to microcrystals Posters only: General (if it does not fit to any specific topics nor areas) Keywords: transcription, TFIID, cryo-EM Structural analysis of transcription related complexes and operation of 200kV cryo-EM in KEK High Energy Accelerator Research Organization (KEK), Ibaraki, Japan ID: 1456
/ Poster - 18 CryoEM: 3
Biological and macromolecular crystallography Oral/poster MS: CryoEM for macromolecules - from single particles to microcrystals, Structural biology of viruses - in memory of Michael Rossmann, Structural biology of enzymes, mechanism and regulation Posters only: Hot structures of biological importance, Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: enzyme filamentation, metabolic regulation, virus-host interaction, Cryo-EM, molecular dynamics (MD) simulations SAMase of bacteriophage T3 inactivates E. coli’s methionine Sadenosyltransferase by forming hetero-polymers 1Department of Life Sciences, Ben-Gurion University of the Negev, Beer-Sheva, Israel; 2Macromolecular Crystallography and Cryo-EM Research Center, The National Institute for Biotechnology in the Negev, Ben-Gurion University of the Negev, Beer-Sheva, Israel; 33Department of Physics and Astronomy, Clemson University, Clemson, South Carolina, USA External Resource:
ID: 1238
/ Poster - 18 CryoEM: 4
Methods and instruments Oral/poster MS: Validation of cryoEM structures and maps Keywords: cryoEM, structure refinement, validation, difference map, symmetry Reciprocal space refinement and map calculation for cryo-EM single particle structures MRC Laboratory of Molecular Biology, Cambridge, United Kingdom External Resource:
ID: 1415
/ Poster - 18 CryoEM: 5
Biological and macromolecular crystallography Oral/poster MS: CryoEM for macromolecules - from single particles to microcrystals Keywords: membrane protein, single particle cryo-EM, photosynthesis, CRYO ARM 200 Cryo-EM structure of a functional monomeric Photosystem I from Thermosynechococcus elongatus reveals red chlorophyll cluster 1Riken, Sayo, Japan; 2Osaka University, Japan; 3Ruhr Universität Bochum, Germany; 4Kafrelsheikh University, Egypt External Resource:
ID: 1499
/ Poster - 18 CryoEM: 6
Biological and macromolecular crystallography Poster Posters only: Macromolecular and biological crystallography (if it does not fit to any specific topics) Keywords: DNA Replication, PCNA Structural Comparation of heterotrimer PCNA from Crenarchaeon Aeropyrum pernix by solution scattering, Cryo-EM, and Crystallography 1Grad. Sch. of Life Sci. and Tech., Iryo Sosei Univ.; 2Dept. of Pharm., Fukushima Rosai Hosp.; 3Fac. of Pharm., Iryo Sosei Univ.; 4Grad. Sch. of Sci. and Eng., Iryo Sosei Univ. External Resource:
ID: 1506
/ Poster - 18 CryoEM: 7
Poster sessions Poster Posters only: Cryo EM Keywords: Streptococcus pneumoniae, Chaperone, HSP100, AAA+ ATPase, Tetradecamer Structural analysis of a tetradecameric HSP100 chaperone by cryo-EM and SAXS SungKyunKwan University, Suwon, Korea, Republic of (South Korea) External Resource:
ID: 1842
/ Poster - 18 CryoEM: 8
Methods and instruments Poster Posters only: Methods, instrumentation (if it does not fit to any specific topics), General (if it does not fit to any specific topics nor areas) Keywords: CryoEM, Cryocooling, Equipment, Technology, Methods Developments in Advanced Handling, Storage, Transport, and Tracking of Cryo-EM Samples MiTeGen LLC, Ithaca, United States of America External Resource:
ID: 451
/ Poster - 18 CryoEM: 9
Bursary application Poster MS: Validation of cryoEM structures and maps, CryoEM for macromolecules - from single particles to microcrystals, Phase transitions in complex materials (structure and magnetism), Nanocrystalline materials Posters only: Structure and phase transitions in advanced materials Keywords: 3D reconstruction and analysis, cryo-electron tomography, nanodiamonds hydrosols, fractal analysis, rheological properties Cryo-electron tomography study of detonation nanodiamonds hydrosols 1National Research Center «Kurchatov Institute», Moscow, Russian Federation; 2Shubnikov Institute of Crystallography of FSRC “Crystallography and Photonics” RAS, Moscow, Russian Federation Bibliography
1. Mikhutkin, A.A. et al. (2018). BioNanoScience. 8, 511. 2. Kamyshinsky, R.A. et al. (2018). Nanotechnology. 30, 035603. 3. Ashikkalieva, K.K. et al. (2019). Diamond and Related Materials. 91, 183. 4. Kuznetsov, N.M. et al. (2020). Carbon. 161,486. External Resource:
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| 4:40pm - 5:40pm | Poster - 19 Pharmaceutical: Pharmaceutical materials Session Chair: Nikoletta B. Bathori Session Chair: Laszlo Fabian Comment | ||
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ID: 1946
/ Poster - 19 Pharmaceutical: 1
Poster session abstracts Poster Poster session abstracts ID: 142
/ Poster - 19 Pharmaceutical: 2
Bursary application Poster MS: New trends in pharmaceutical materials Posters only: Bio-inspired & bio-compatible materials, Crystallography in industry and applied sciences, General (if it does not fit to any specific topics nor areas) Keywords: Cocrystallization; Solubility; Cell-line Assay; Pharmacokinetics; Biodistribution New salts of levofloxacin with physiochemical, structural and biological Insights 1Department of Chemical Sciences, Indian Institute of Science Education and Research, Mohali, Sector 81, S. A. S. Nagar, Knowledge City, Manauli P. O. Mohali, Punjab, India-140306; 2Department of Biological Sciences, Indian Institute of Science Education and Research, Mohali, Sector 81, S. A. S. Nagar, Knowledge City, Manauli P. O. Mohali, Punjab, India-140306; 3MCM DAV College for Women, Sector 36, Chandigarh, U. T., India-160036; 4Department of Chemistry, Indian Institute of Technology, Jodhpur, N.H. 65, Karwar, Rajasthan, India-342037; 5Department of Pharmacy, School of Chemical Sciences and Pharmacy, Central University of Rajasthan, Bandarsindri, Dist. Ajmer, Rajasthan, India-305817 Bibliography
Publication from Ph. D. Project oJoshi, M., Choudhury, A. R. Salts of Amoxapine with Improved Solubility for Enhanced Pharmaceutical Applicability. ACS omega. 2018, 3 (2), 2406-2416. oJoshi, M., Choudhury, A. R. Salts of amoxapine with improved solubility for enhanced pharmaceutical applicability. Acta Crystallographica Section A: Foundations and Advances. 2017, 70, C208. Publication from Masters program oJoshi, M., Kumar, P., Kumar, R., Sharma, G., Singh, B., Katare, O. P., Raza, K. Aminated carbon-based “cargo vehicles” for improved delivery of methotrexate to breast cancer cells. Materials Science and Engineering: C. 2017, 75, 1376-1388. oRaza, K., Thotakura, N., Kumar, P., Joshi, M., Bhushan, S., Bhatia, A., Kumar, V., Malik, R., Sharma, G., Guru, S. K., Katare, O. P. C60-fullerenes for delivery of docetaxel to breast cancer cells: a promising approach for enhanced efficacy and better pharmacokinetic profile. International journal of pharmaceutics. 2015, 495 (1), 551-559. Publication through Collaboration during Ph. D. oMudi, P. K., Mahato, R. K., Joshi, M., Paul, S., Choudhury, A. R., Biswas, B. Synthesis and structural characterization of a linkage isomer to a mononuclear Nickel (II) complex: Experimental and computational depiction of phosphoesterase efficiency. Journal of Molecular Structure. 2020, 1200, 127083. oSantra, B., Kumar, V., Kalita, P., Gupta, V., Mandal, D., Chandra, A., Joshi, M., Choudury, A. R., Jana, A., Chandrasekhar, V. Molecular Di-and Tetra-nuclear Zinc (II) Phosphates with Sterically Hindered Aryl Phosphate Mono Esters Ligands. Polyhedron. 2019, 172, 216-225. oKachwal, V., Joshi, M., Mittal, V., Choudhury, A. R., Laskar, I. R. Strategic design and synthesis of AIEE (Aggregation Induced Enhanced Emission) active push-pull type pyrene derivatives for the ultrasensitive detection of explosives. Sensing and Bio-Sensing Research. 2019, 23, 100267. oChowdhury, B., Karar, M., Paul, S., Joshi, M., Choudhury, A. R., Biswas, B. Salen Type Ligand as a Selective and Sensitive Nickel (II) ion Chemosensor: A Combined Investigation with Experimental and Theoretical Modelling. Sensors and Actuators B: Chemical. 2018, 276, 560-566. oChowdhury, B., Bhowmik, B., Sahu, A., Joshi, M., Paul, S., Choudhury, A. R., Biswas, B. Phenoxazinone synthase and antimicrobial activity by a bis (1, 3-diamino-2-propanolate) cobalt (III) complex. Journal of Chemical Sciences. 2018, 130 (12), 161. oGarai, M., Das, A., Joshi, M., Paul, S., Shit, M., Choudhury, A. R., Biswas, B. Synthesis and spectroscopic characterization of a photo-stable tetrazinc (II)–Schiff base cluster: A rare case of ligand centric phenoxazinone synthase activity. Polyhedron. 2018, 156, 223-230. oDas, S., Sahu, A., Joshi, M., Paul, S., Shit, M., Choudhury, A. R., Biswas, B. Ligand‐Centered Radical Activity by a Zinc‐Schiff‐Base Complex towards Catechol Oxidation. ChemistrySelect. 2018, 3 (38), 10774-10781. oDe, A., Sahu, A., Paul, S., Joshi, M., Choudhury, A. R., Biswas, B. Structural and luminescent properties of a new 1D Cadmium (II) coordination polymer: A combined effort with experiment & theory. Journal of Molecular Structure. 2018, 1167, 187-193. oSahoo, S. C., Joshi, M., Pan, S. C. Diastereoselective Desymmetrization of Prochiral Cyclopentenediones via Cycloaddition Reaction with N-Phenacylbenzothiazolium Bromides. Journal of organic chemistry. 2017, 82 (23), 12763-12770. External Resource:
ID: 164
/ Poster - 19 Pharmaceutical: 3
Chemical crystallography, crystal structures Oral/poster MS: New trends in pharmaceutical materials Keywords: pharmaceutical cocrystal; biological activity; pharmacokinetics Pharmaceutical cocrystallization: polymorphs, salts and cocrystals 1Department of Chemical Sciences, Indian Institute of Science Education and Research Mohali, Mohali, India; 2Department of Biological Sciences, Indian Institute of Science Education and Research, Mohali, Sector 81, S. A. S. Nagar, Manauli PO, Mohali. Punjab, India. 140306; 3Department of Chemistry, Indian Institute of Technology, Jodhpur, N.H. 65, Karwar, Rajasthan; 4MCM DAV College for Women, Sector 36, Chandigarh, Union Territory, India. 160036; 5Post Graduate Government College, Chandigarh, Union Territory, India. 160011; 6Department of Pharmacy, School of Chemical Sciences and Pharmacy, Central University of Rajasthan, Bandarsindri, Dist. Ajmer, Rajasthan, India. 305817 External Resource:
ID: 829
/ Poster - 19 Pharmaceutical: 4
Chemical crystallography, crystal structures Oral/poster MS: New trends in pharmaceutical materials Keywords: electron diffraction, pharmaceuticals, nanocrystals, co-crystals, solvates 3D Electron diffraction for the discovery of new crystal forms of APIs 1ELDICO Scientific AG, 5234 Villigen, Switzerland; 2School of Chemistry, University of Bristol, Cantock's Close, Bristol, BS8 1TS, United Kingdom External Resource:
ID: 1316
/ Poster - 19 Pharmaceutical: 5
Chemical crystallography, crystal structures Poster MS: New trends in pharmaceutical materials Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: Thalidomide; Crystal growth; Generalized High Accuracy Universal Polarimeter; Optical properties Crystal growth and optical study of thalidomide 1Waseda University, Shinjuku-ku, Japan; 2Graduate School of Engineering, Nagoya Institute of Technology, Nagoya, Japan.; 3Research Organization for Nano and Life Innovation, Waseda University, Shinjuku-ku, Japan External Resource:
ID: 624
/ Poster - 19 Pharmaceutical: 6
Bursary application Poster MS: New trends in pharmaceutical materials Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: Metallo-Drug, cytotoxicity, biguanide Syntesis and charachterization of metallo-drugs with potential use for overweight treatment Universidad Santiago de Cali, Cali, Colombia Bibliography
1. A. Sigel, H. Sigel, E. Freisinger and R. K. O. Sigel, Metallo- Drugs: Development and Action of Anticancer Agents, De Gruyter, Z¨urich, 2018. 2. S. A. Fine and K. J. Kinsella, US Pat., US20070196512A1, 1998. 3. Stephanny Villamizar-Delgado, Laura M Porras-Osorio, Octavio Piñeros, Javier Ellena, Norman Balcazar, Ruben E Varela-Miranda, Richard F D'Vries. Biguanide–transition metals complexes as potential drug for hyperglycemia treatment. RSC Adv. 2020, 10 (38), 22856-22863. External Resource:
ID: 944
/ Poster - 19 Pharmaceutical: 7
Materials and minerals Oral/poster MS: New trends in pharmaceutical materials, Disordered materials: spectroscopic and scattering techniques Keywords: Ritonavir, lopinavir, ball milling, pair distribution function, amorphous Effect of grinding procedures on the ritonavir-lopinavir system 1Center for Natural and Human Sciences (CCNH), Federal University of ABC (UFABC), Santo André, Brazil; 2Columbia University, New York, USA; 3University of São Paulo, São Paulo, SP, Brazil; 4Nanomedicine Research Unit (NANOMED), Federal University of ABC (UFABC), Santo André, SP, Brazil External Resource:
ID: 943
/ Poster - 19 Pharmaceutical: 8
Chemical crystallography, crystal structures Oral/poster MS: Crystallographic approaches for designing new framework materials (including post-synthetic modification), New trends in pharmaceutical materials Keywords: chaperone, organic molecule, co-crystal, high-quality structure, crystal sponge Chaperone Compounds for Co-crystallization of Organics 1Universität Stuttgart, Institut für Organische Chemie, Stuttgart, Germany; 2Bruker AXS GmbH, Karlsruhe, Germany External Resource:
ID: 1439
/ Poster - 19 Pharmaceutical: 9
Chemical crystallography, crystal structures Poster MS: New trends in pharmaceutical materials Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: Molecular Grabber, crystalline sponge method, multisite binding pocket The "Molecular Grabber" method: Development of another crystalline sponge New idea for structure analysis of compounds using protein 1Rigaku Corporation; 2Institute of Scientific and Industrial Research, Osaka University External Resource:
ID: 1671
/ Poster - 19 Pharmaceutical: 10
All topics Oral/poster MS: New trends in pharmaceutical materials, Non-covalent interactions in crystal engineering Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: mefenamic acid, cobalt cluster, polynuclear complex, NSAIDs An unexpected and unusually complex Co-Mefenamate with nine octahedrally coordinated crystallographically independent cobalt atoms obtained at room temperature 1Laboratorio de Cristalografía-LNDRX, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida, Venezuela; 2Grupo de Investigación en Química Estructural (GIQUE), Escuela de Química, Facultad de Ciencias, Universidad Industrial de Santander, Bucaramanga, Colombia External Resource:
ID: 1722
/ Poster - 19 Pharmaceutical: 11
Chemical crystallography, crystal structures Poster MS: New trends in pharmaceutical materials Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: supramolecular structure; nitroxide; tertiary phosphane; biological effect Nitroxide with diphenylphosphino moiety: synthesis, supramolecular structure, biology and catalysis 1University of Debrecen Department of Pharmaceutical Chemistry; 2University of Pécs Institute of Organic and Medicinal Chemistry; 3University of Pécs Department of Biochemistry and Medical Chemistry; 4HAS-UP Nuclear-Mitochondrial Interactions Research Group Budapest; 5University of Nyíregyháza Department of Chemistry; 6University of Pécs János Szentágothai Research Center External Resource:
ID: 1699
/ Poster - 19 Pharmaceutical: 12
Chemical crystallography, crystal structures Oral/poster MS: Graphs, tilings and crystal structures, New trends in pharmaceutical materials, Non-covalent interactions in crystal engineering, Crystallization mechanisms of small molecule systems, Crystal structures of pharmaceutical and organic compounds from electron diffraction Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: Co-crystals, gefitinib, resorcinol New forms of pharmaceutical co-crystals of gefitinib with resorcinol University of Limerick, Castletroy, Ireland External Resource:
ID: 331
/ Poster - 19 Pharmaceutical: 13
Bursary application Poster MS: Non-covalent interactions in crystal engineering, Ab initio powder structure analysis for polymorphism and phase transformation studies with pharmaceutical applications, Combining X-ray diffraction and spectroscopy to characterise materials Posters only: 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: X ray diffraction, Rietveld refinement, simulated annealing, DFT Study in the Solid State, Framework Energy and Crystal Structure by X-Ray Diffraction Techniques of Cetirizine and Levocetirizine Dihydrochloride Used as an Antihistamines Grupo de Investigación en Química Estructural, Universidad Industrial de Santander, Bucaramanga, Colombia Bibliography
[1] Pflum, D. A., Krishnamurthy, D., Han, Z., Wald, S. A. & Senanayake, C. H. (2002). Tetrahedron Lett. 43, 923. [2] Groom, C. R., Bruno, I. J., Lightfoot, M. P. & Ward, S.C. (2016) The Cambridge structural database, Acta Crystallogr. B72, 171-179. [3] ICDD, PDF-4/Organics 2020 (database), edited by S. Kabekkodu, International Centre for Diffraction Data, Newtown Square, PA, USA. External Resource:
ID: 277
/ Poster - 19 Pharmaceutical: 14
Bursary application Poster MS: Stimuli-responsive crystalline compounds, Polymorphism and structural transformation of organic crystals from synthesis to characterization, New trends in pharmaceutical materials, Non-covalent interactions in crystal engineering Posters only: Crystallography in industry and applied sciences, Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: pharmaceutical solvates, nanoindentation, mechanical properties, and interaction topology Influence of guest lattice solvents on nanomechanical properties of pharmaceutical crystalline solids 1Department Of Chemistry, Ghent University, Belgium; 2Department Of Chemistry, INDIAN INSTITUTE OF SCIENCE EDUCATION BHOPAL, India; 3Department of Physics and Nanotechnology, SRM Institute of Science and Technology, Kattankulathur, India; 4School of Mechanical and Aerospace Engineering, Nanyang Technological University, Singapore Bibliography
1. Silicone Oil Induced Spontaneous Single-Crystal-to-Single-Crystal Phase Transitions in Ethynyl Substituted ortho- and meta-Fluorinated Benzamides: Subhrajyoti Bhandary and Deepak Chopra, Cryst. Growth Des. 2017, 17, 4533–4540. 2. Crystal Structure-Mechanical Property Correlations in N-(3-Ethynylphenyl)-3-fluorobenzamide Polymorphs: Subhrajyoti Bhandary, Kiran. S. R. N. Mangalampalli, Updrasta Ramamurty and Deepak Chopra, Cryst. Growth Des. 2018, 18, 47–51. 3. Observation of Rapid Desolvation of Hexafluorobenzene Involving Single-Crystal-to-Single-Crystal Phase Transition in a Nonporous Organic Host: Subhrajyoti Bhandary, and Deepak Chopra, Cryst. Growth Des. 2018, 18, 27–31. 4. Assessing the Significance of Hexafluorobenzene as a Unique Guest Agent through Stacking Interactions in Substituted Ethynylphenyl Benzamides: Subhrajyoti Bhandary, and Deepak Chopra, Cryst. Growth Des. 2018, 18, 3027–3036. 5. Dissecting the Conformational and Interaction Topological Landscape of N-ethynylphenylbenzamide by the Device of Polymorphic Diversity: Subhrajyoti Bhandary, Shivani Gonde and Deepak Chopra, Cryst. Growth Des. 2019, 2, 1072-1085. 6. Guest solvent‐dependence of the nanomechanical response in substituted dihydropyrimindinone crystals: Subhrajyoti Bhandary, Gulshan Rani, Kiran. S. R. N. Mangalampalli, G B Dharma Rao, Updrasta Ramamurty and Deepak Chopra, Chem. Asian J. 2019, 14, 607-611. 7. Dispersion Stabilized Se/Te•••π Double Chalcogen Bonding Synthons in in Situ Cryocrystallized Divalent Organochalcogen Liquids: Subhrajyoti Bhandary, Abhishek Sirohiwal, Rahul Kadu, Sangit Kumar and Deepak Chopra, Cryst. Growth Des. 2018, 18, 3734–3739. 8. Evaluating the importance of fractional Z’ polymorphs in a trifluoromethylated N,N’-diphenyloxalamide derivative: Subhrajyoti Bhandary, Piyush Panini and Deepak Chopra, CrystEngComm. 2019, 21, 1543-1547. 9. Observation of bending, cracking and jumping phenomena on cooling and heating of tetrahydrate berberine chloride crystals: M. Singh, Subhrajyoti Bhandary, R. Bhowal and Deepak Chopra, CrystEngComm. 2018, 20, 2253–2257. 10. Quantitative Investigation of Polymorphism in 3-(Trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]benzamide: P. Panini,# Subhrajyoti Bhandary,# and Deepak Chopra, Cryst. Growth Des. 2016, 16, 2561–2572. [# contributed equally] 11. ‘‘Conformational lock’’ via unusual intramolecular C–F···O=C and C–H···Cl–C parallel dipoles observed in in situ cryocrystallized liquids: D. Dey, Subhrajyoti Bhandary, A. Sirohiwal, V. R. Hathwar and Deepak Chopra, Chem. Commun. 2016, 52, 7225–7228. 12. Energy frameworks and a topological analysis of the supramolecular features in in situ cryocrystallized liquids: tuning the weak interaction landscape via fluorination: D. Dey, Subhrajyoti Bhandary, S. P. Thomas, M. A. Spackman and Deepak Chopra, Phys. Chem. Chem. Phys. 2016, 18, 31811–31820. 13. An elusive vinyl radical isolated as an appended unit in a five-coordinate Co(III)–bis(iminobenzosemiquinone) complex formed via ligand-centered C–S bond cleavage: P. Sarkar, A. Tiwari, A. Sarmah, Subhrajyoti Bhandary, R. K. Roy and Chandan Mukherjee, Chem. Commun. 2016, 52, 10613–10616. 14. Gallium(III)corrole-BODIPY hybrid: Novel photophysical properties and first observation of B-F⋯F interactions: B. Basumatary, R. V. R. Reddy, Subhrajyoti Bhandary and Jeyaraman Sankar, Dalton Trans. 2015, 44, 20817-20821. 15. Chiral phosphoric acid catalyzed enantioselective addition of thiols to in situ generated ketimines: Synthesis of N,S-ketals: R. A. Unhale, N. Molleti, N. K. Rana, S. Dhanasekaranb, Subhrajyoti Bhandary, and V. K. Singh, Tetrahedron Letters 2017, 58, 145–151. 16. Crystal structure analysis of [5-(4-methoxyphenyl)-2-methyl-2H-1,2,3- triazol-4-yl](thiophen-2-yl)-methanone: Subhrajyoti Bhandary, Y. R. Girish, K. N. Venugopala and Deepak Chopra, Acta Cryst. 2018, E74, 1178–1181. 17. Structural analysis of 2-iodobenzamide and 2-iodo-N–phenylbenzamide: K. M. Bairagi, V. B. S. Kumar, Subhrajyoti Bhandary, K. N. Venugopala and S. K. Nayak, Acta Cryst. 2018, E74, 1130–1133. 18. Polymorphism involving multiple molecules in asymmetric unit of trifluoromethylated phenylbenzamide: Subhrajyoti Bhandary, Acta Cryst. 2017, A70, C748. 19. Synthesis and characterization of a novel series of 1,4-dihydropyridine analogues for larvicidal activity against Anopheles arabiensis: B. D. D. Rao, Subhrajyoti Bhandary, D. Chopra, K. N. Venugopala, R. M. Gleiser, K. Kasumbwe and B. Odhav, Chem. Biol. Drug Des. 2017, 90, 397–405. 20. Design, synthesis, and characterization of (1-(4-aryl)-1H-1,2,3-triazol-4-yl)methyl, substituted phenyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylates against Mycobacterium tuberculosis: K. N. Venugopala, G. B. D. Rao, Subhrajyoti Bhandary, et al. Drug Des. Devel. Ther., 2016, 10, 2681–2690. 21. Efficient Synthesis and Characterization of Novel Substituted 3-Benzoylindolizine Analogues via the Cyclization of Aromatic Cycloimmoniumylides with Electron-Deficient Alkenes: K. N. Venugopala, S. Chandrashekharappa, Subhrajyoti Bhandary, et al. Current Organic Synthesis, 2018, 15, 400-407. 22. Synthesis and structural elucidation of novel benzothiazole derivatives as anti-tubercular agents: In-silico screening for possible target identification: K. N. Venugopala, S. Chandrashekharappa, M. Pillay, Subhrajyoti Bhandary, et al. Med. Chem., 2018, 15, 311. 23. Computational, crystallographic studies, cytotoxicity and anti-tubercular activity of substituted 7-methoxy-indolizine analogues: K. N. Venugopala, S. Chandrashekharappa, M. Pillay, H. H. Abdallah, F. M. Mahomoodally, Subhrajyoti Bhandary, et al. PLoS ONE, 2019, 14, https://doi.org/10.1371/journal.pone.0217270. 24. Crystal structure of a 1:1 cocrystal of nicotinamide with 2-chloro-5-nitrobenzoic: K. M. Bairagi, P. Pal, Subhrajyoti Bhandary, K. N. Venugopala, D. Chopra and S. K. Nayak, Acta Cryst. 2019, E75, 1712–1718. 25. Anti-Tubercular Activity of Substituted 7-Methyl and 7-Formylindolizines and In Silico Study for Prospective Molecular Target Identification: K. N. Venugopala, C. Tratrat, M. Pillay,F. M. Mahomoodally, Subhrajyoti Bhandary, et al. Antibiotics, 2019, 8, 247. External Resource:
ID: 1686
/ Poster - 19 Pharmaceutical: 15
Poster sessions Poster Posters only: Bio-inspired & bio-compatible materials, Structure and phase transitions in advanced materials, Nanomaterials, Structural bioinformatics Keywords: stimuli responsive materials, photoswitches, controlled degradation of biomaterials Photoswitchable dismantlers of biomaterials made of amyloid fibrils. 1Institute of Nuclear Chemistry and Technology, Warsaw, Poland; 2Institute of Experimental Physics, Slovak Academy of Sciences, Kosice, Slovakia; 3nstitute of Biophysics, Biological Research Center, Hungarian Academy of Sciences, Szeged, Hungary; 4Institute of Biochemistry and Biophysics Polish Academy of Sciences, Warsaw, Poland External Resource:
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| 4:40pm - 5:40pm | Poster - 20 Polymorphism: Polymorphism Session Chair: Doris E. Braun Session Chair: Kenneth D. M. Harris
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ID: 1947
/ Poster - 20 Polymorphism: 1
Poster session abstracts Poster Poster session abstracts ID: 498
/ Poster - 20 Polymorphism: 2
Bursary application Poster MS: Polymorphism and structural transformation of organic crystals from synthesis to characterization Keywords: Keywords: Bioactive Molecules, Polymorphism; Phenotypic Screening, Binding Assay, MD simulation. Importance of Polymorphism in Improving the Potency of Bioactive Molecules Shiv Nadar University, Greater Noida, India Bibliography
Kunal Kumar Jha, Anil Kumar and Parthapratim Munshi*, “Solvatochromism and Solvent Exchange Phenomenon in an Organic Chromophore: Cases of Eight Non-isostructural Solvatomorphs” Submitted, March 2020. External Resource:
ID: 647
/ Poster - 20 Polymorphism: 3
Bursary application Poster MS: Polymorphism and structural transformation of organic crystals from synthesis to characterization Posters only: Structure and phase transitions in advanced materials Keywords: phase transition, coordination complexes, calcium, zinc Tunable temperature of reversible phase transitions in a series of heterometallic carboxylate complexes with CaZn2-backbone IGIC RAS, Moscow, Russian Federation Bibliography
1.I.K. Rubtsova, S.N. Melnikov, M.A. Shmelev, S.A. Nikolaevskii, I.A. Yakushev, J.K. Voronina, E.D. Barabanova, M.A. Kiskin, A.A. Sidorov, I.L. Eremenko, Facile synthesis and structure elucidation of metal-organic frameworks with {ZnCa} and {Zn2Ca} metal cores, Mendeleev Commun., 2020, 30, 722 2.S.A. Nikolaevskii, D.S. Yambulatov, J.K. Voronina, S.N. Melnikov, K.A. Babeshkin, N.N. Efimov, A.S. Goloveshkin, M.A. Kiskin, A.A. Sidorov, I.L. Eremenko, The First Example of 3 d‐4 f‐Heterometallic Carboxylate Complex Containing Phosphine Ligand, ChemistrySelect, 2020, 5, 12829 3.K.A. Emelyanenko, S.N. Melnikov, P.I. Proshin, A.G. Domantovsky, A.M. Emelyanenko, L.B.Boinovich, Extreme wettability textured materials for water collection from aerosols, Doklady Physical Chemistry, 2019, 489, 2, 169-172 4.S.N. Melnikov, K.A. Lysenko, I.V. Ananyev, I.L. Eremenko, Nature and strength of weak intermolecular interactions with metal atoms in crystals of square-planar nickel (II) complexes, Russian Chem. Bulletin, 2017, 9, 1550 5.K.A. Emelyanenko, S.N. Melnikov, A.M. Emelyanenko, L.B.Boinovich, Application of extreme wettability textured materials for water collection from fogs and aerosols, XXII Russian Conference on Inorganic and Organosilicate Coatings, Saint Petersburg (Russia), 2019, 112 6.S.N. Melnikov, Nikolaevskii S.A., Ananyev I.V., Kiskin M.A., Eremenko I.L., Synthesis, structure and photoluminescent properties of heterometallic coordination compounds {Zn2Ln}, XXI Mendeleev Congress on General and Applied Chemistry, Saint Petersburg (Russia), 2019, 332 7.Nikolaevskii S.A., Petrov P.A., Kiskin M.A., S.N. Melnikov, Sokolov M.N., Eremenko I.L., {Co2Ln} carboxylates as single molecule magnets and starting reagents for synthesis of heterometallic complexes containing N-heterocyclic carbenes, XXI Mendeleev Congress on General and Applied Chemistry, Saint Petersburg (Russia), 2019, 444 8.S.N. Melnikov, Nikolaevskii S.A., Ananyev I.V., Kiskin M.A., Eremenko I.L., Synthesis, structure and photoluminescent properties of heterometallic coordination compounds {Zn2Ln}, “Organometallic Chemistry Around the World” (7th Razuvaev Lectures), Nizhny Novgorod (Russia), 2019, 4 9.S.N. Melnikov, Nikolaevskii S.A., Ananyev I.V., Kiskin M.A., Eremenko I.L., Synthesis, structure and photoluminescent properties of heterometallic coordination compounds {Zn2Ln} with pivalate anion and 1,10- phenanthroline, XXVI International Scientific Conference of Students, Postgraduates and Young Scientists "Lomonosov", Moscow (Russia), 2019, 416 10.S.N. Melnikov, Nikolaevskii S.A., Ananyev I.V., Kiskin M.A., Eremenko I.L., Synthesis, structure and photoluminescent properties of heterometallic 3d-4f complexes with anion of 4-biphenylcarboxylic acid, IX Conference of young scientists on General and Inorganic Chemistry, Moscow (Russia), 2019, 94-95 11.S.N. Melnikov, Nikolaevskii S.A., Ananyev I.V., Kiskin M.A., Eremenko I.L., Synthesis and structure of heterometallic 3d-4f complexes with anion of 4-biphenylcarboxylic acid, Cluster of conferences "InorgChem 2018", Astrakhan (Russia), 2018, 261-262 12.S.N. Melnikov, Nikolaevskii S.A., Ananyev I.V., Kiskin M.A., Eremenko I.L., Synthesis and structure of heterometallic 3d-4f complexes with anion of 4-biphenylcarboxylic acid, VIII Conference of young scientists on General and Inorganic Chemistry, Moscow (Russia), 2018, 147-148 13.S.N. Melnikov, Nikolaevskii S.A., Ananyev I.V., Kiskin M.A., Eremenko I.L., Synthesis, structure and photoluminescent properties of heterometallic coordination compounds {Zn2Ln} with pivalate anion and 1,10- phenanthroline, XXVII International Chugaev Conference on Coordination Chemistry, Nizhny Novgorod (Russia), 2017, P96 14.S.N. Melnikov, Nikolaevskii S.A., Ananyev I.V., Kiskin M.A., Eremenko I.L., Synthesis, structure and photoluminescent properties of heterometallic coordination compounds {Zn2Ln} with pivalate anion and 1,10- phenanthroline, VII Conference of young scientists on General and Inorganic Chemistry, Moscow (Russia), 2017, 13 External Resource:
ID: 992
/ Poster - 20 Polymorphism: 4
Chemical crystallography, crystal structures Oral/poster MS: Polymorphism and structural transformation of organic crystals from synthesis to characterization Keywords: Thermal hysteresis, Mechanofluorochromic, P-E hysteresis loops, Dielectric properties. Structural analysis, Ferroelectric and dielectric properties of single component organic multifunctional materials INDIAN INSTITUTE OF SCIENCE, Bangalore, India External Resource:
ID: 279
/ Poster - 20 Polymorphism: 5
Bursary application Oral/poster MS: Polymorphism and structural transformation of organic crystals from synthesis to characterization Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: lapachol, polymorph, 1, 4-napthoquinones Stacking differences and similarities between a new and two old lapachol polymorphs 1Cryssmat-Lab, DETEMA, Facultad de Química, Universidad de la República, Av. Gral Flores 2124, Montevideo 11800, Uruguay; 2Universidad Nacional de Asunción, Facultad de Ciencias Exactas y Naturales, Departamento de Biología, Área Química Orgánica de Productos Naturales-LAREV, San Lorenzo Campus-UNA, Paraguay; 3Department of Chemistry, Universidad de los Andes, Cra. 1 N° 18A-12, 111711, Bogotá, Colombia; 4Universidad Nacional de Asunción, Facultad de Ciencias Químicas, San Lorenzo Campus-UNA, Paraguay Bibliography
No publications yet. External Resource:
ID: 186
/ Poster - 20 Polymorphism: 6
Bursary application Poster MS: Polymorphism and structural transformation of organic crystals from synthesis to characterization Posters only: Structure and phase transitions in advanced materials, Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: Substituted biphenyls; torsion angle; Raman spectroscopy; molecular conformation; rational synthesis. Synthesis & crystallographic, spectroscopic and computational characterization of O-R substituents effects on the torsional angle of 3,3',4,4' substituted biphenyls 1University of Buenos Aires, CABA, Argentine; 2National Atomic Energy Commission, Argentine Bibliography
1Synthesis & crystallographic, spectroscopic and computational characterization of O-R substituents effects on the torsional angle of 3,3',4,4' substituted biphenyls. Nahir Vadra., Suarez, S. A., Slep, L. D., Manzano, V. E., Halac, E. B., Baggio, R. F. & Fabio D. Cukiernik (2020). Acta Cryst. B, summited. 2Supramolecular organogels based on mesogenic 2,7-difunctionalized triphenylenes as simple system for water content assessment in light alcohols. Nahir Vadra, Cristián Huck-Iriart, Lisandro JGiovanetti, Pablo H. Di Chenna, and Fabio D. Cukiernik. New Journal of Chemistry, 2020, DOI: 10.1039/C9NJ04834K 3Three new dihydro-β-agarofuran sesquiterpenes from the seeds of Maytenus boaria. Cristian Paz, Matthias Heydenreich, Bernd Schmidt, Nahir Vadra and Ricardo Baggio. 2018, Acta Cryst. C74, 564. External Resource:
ID: 1051
/ Poster - 20 Polymorphism: 7
Chemical crystallography, crystal structures Oral/poster MS: Polymorphism and structural transformation of organic crystals from synthesis to characterization Keywords: Crystal Structure Prediction, polymorphism, NMR crystallography, methods of crystallization, meloxicam A difficult art of crystallizing and characterizing elusive polymorphs of meloxicam Center of Molecular and Macromolecular Studies, Polish Academy of Sciences, Lodz, Poland External Resource:
ID: 1202
/ Poster - 20 Polymorphism: 8
Chemical crystallography, crystal structures Oral/poster MS: Polymorphism and structural transformation of organic crystals from synthesis to characterization, Non-covalent interactions in crystal engineering Keywords: noncovalent interaction, polymorphism, Voronoi−Dirichlet polyhedron The phenomenon of polymorphism within the stereoatomic model of crystal structures Samara National Research University, Samara, Russian Federation External Resource:
ID: 389
/ Poster - 20 Polymorphism: 9
Chemical crystallography, crystal structures Oral/poster MS: Polymorphism and structural transformation of organic crystals from synthesis to characterization, Ab initio powder structure analysis for polymorphism and phase transformation studies with pharmaceutical applications Keywords: powder diffraction; direct-space methods; simulated annealing; SDPD; crystal structure solution from powders Crystal and molecular structures of small-molecule solids solved with the free-distribution software PSSP and WinPSSP 1Old Dominion University, Williamsburg, United States of America; 2University of Ioannina, Ioannina, Greece External Resource:
ID: 555
/ Poster - 20 Polymorphism: 10
Bursary application Poster MS: Graphs, tilings and crystal structures, Polymorphism and structural transformation of organic crystals from synthesis to characterization Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: Lewis basicity; HSAB theory; coordination sphere; trinuclear complex; mononuclear complex Influence of the Lewis basicity hardness of recrystallization solvents on the coordination sphere of the complex [Co(3,5-dinitrobenzoate-O,O’)2]. Universidad de los Andes, Bogota, Colombia Bibliography
[1]Torres, J. F.; Macías, M. A.; Franco-Ulloa, S.; Miscione, G. P.; Cobo, J.; Hurtado, J. J. Cu(II) and Zn(II) Complexes with Dinitrobenzoates and Pyrazolyl Ligands: Structural and Thermal Stability Influence of N–H Moiety. Cryst. Growth Des. 2019, 19 (6), 3348–3357. [2] Pham, A. T.; Abbasi, P.; Monache, G. D.; Mazarakioti, E. C.; Rawson, J. M.; Stamatatos, T. C.; Pilkington, M. Magneto-Structural Studies of Two M–O–M Bridged Homochiral Mixed Valence Co(II)/Co(III) Complexes. Polyhedron 2019, 170, 34–40. External Resource:
ID: 1532
/ Poster - 20 Polymorphism: 11
Chemical crystallography, crystal structures Poster MS: Polymorphism and structural transformation of organic crystals from synthesis to characterization Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: magnesium stearate hydrate; magnesium stearate structure; micro X-ray diffraction; synchrotron radiation Determination of the crystal structure of magnesium stearate hydrate using micrometre size single crystals 1Department of Pharmacy, University of Copenhagen, Universitetsparken 2, 2100 København Ø, Denmark; 2MAX IV Laboratory, Lund University, PO Box 118, SE-221 00 Lund, Sweden External Resource:
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| 4:40pm - 5:40pm | Poster - 21 Quantum: Quantum crystallography Session Chair: Chérif F. Matta Session Chair: Anna Maria Makal Session Chair: PIERO MACCHI Session Chair: Katarzyna N. Jarzembska
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ID: 1948
/ Poster - 21 Quantum: 1
Poster session abstracts Poster Poster session abstracts ID: 448
/ Poster - 21 Quantum: 2
Theory, computation, modelling, data, standards Poster MS: Quantum crystallographic studies on intra/inter-molecular interactions 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: water molecule, bond angle, bond length, CSD, ab initio calculations How flexible is the water molecule structure? Cambridge Structural Database and ab initio calculations study. 1Innovation center of the Faculty of Chemistry, Studentski trg 12-16, Belgrade, 11000, Serbia; 2Institute of Chemistry, Technology and Metallurgy, University of Belgrade, Njegoševa 12, 11000 Belgrade, Serbia; 3Faculty of Chemistry, University of Belgrade, Studentski trg 12-16, Belgrade, 11000, Serbia; 4Texas A&M University at Qatar, Education City, PO Box 23874, Doha, Qatar External Resource:
ID: 1384
/ Poster - 21 Quantum: 3
Chemical crystallography, crystal structures Poster MS: Quantum crystallographic studies on intra/inter-molecular interactions Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: Schiff base; metal complex; electron density; coordination bond; DFT Crystallographic and Computational Electron Density of dx2-y2 Orbitals of Azo-Schiff Base Metal Complexes Using Conventional Programs Tokyo University of Science, Shinjuku-ku, Japan External Resource:
ID: 468
/ Poster - 21 Quantum: 4
Bursary application Poster MS: Quantum crystallographic studies on intra/inter-molecular interactions Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics) Keywords: Cambridge Structural Database, ab initio calculations, hydrogen bonds, transition metal complex EVIDENCE OF STRONG HYDROGEN BONDING IN CRYSTAL STRUCTURES OF TRANSITION METAL COMPLEXES Faculty of Chemistry, University of Belgrade, Belgrade, Serbia Bibliography
1. I. S. Veljković, D. S. Kretić, D. Ž. Veljković, Geometrical and energetic characteristics of Se…Se interactions in crystal structures of organoselenium molecules, CrystEngComm, 2021. 2. D. S. Kretić, J. I. Radovanović, D. Ž. Veljković, Can the sensitivity of energetic materials be tuned by using hydrogen bonds? Another look at the role of hydrogen bonding in the design of high energetic compounds, Phys. Chem. Chem. Phys, 2021. 3. D. S. Kretić, I. S. Veljković, D. Ž. Veljković, Theoretical Study of σ-hole Bonding between Selenium Atoms in Crystal Structures of Organoselenium Compounds, 4th International Symposium on Halogen Bonding, 2020. 4. D.Ž. Veljković , A. Đurđević , D. Kretić , S. D. Zarić, Evidence of strong metal-hydrogen interactions in crystal structures of transition metal complexes, XXV Conference of the Serbian Crystallographic Society, 2018. External Resource:
ID: 1385
/ Poster - 21 Quantum: 5
Chemical crystallography, crystal structures Poster MS: Quantum crystallographic studies on intra/inter-molecular interactions Keywords: organic crystal; phase transition; intermolecular interaction energy; lattice energy; temperature dependence Computational analysis of intermolecular interactions in a crystal with structural phase transitions 1Graduate School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo, Japan; 2Research Organization for Nano & Life Innovation, Waseda University, 513 Waseda-tsurumakicho, Shinjuku-ku, Tokyo, Japan; 3Center for Data Science, Waseda University, 1-6-1 Nishi-waseda, Shinjuku-ku, Tokyo, Japan External Resource:
ID: 1147
/ Poster - 21 Quantum: 6
All topics Oral/poster MS: Quantum crystallography research, Quantum crystallography challenges and newest accomplishments Keywords: Non-Spherical, Refinement, Software Development, HAR The benefit and challenges of non-spherical refinements – NoSpherA2 1University of Regensburg, Department for Chemistry and Pharmacy, Universitätsstraße 31, 93053 Regensburg, Germany; 2University of Bern, Department of Chemistry, Biochemistry and Pharmacy, Freiestrasse 3, 3012 Bern, Switzerland; 3OlexSys Ltd., Chemistry Department, Durham University, DH1 3LE, United Kingdom External Resource:
ID: 1075
/ Poster - 21 Quantum: 7
All topics Oral/poster MS: Quantum crystallography research, Quantum crystallographic studies on intra/inter-molecular interactions, New trends in pharmaceutical materials, Non-covalent interactions in crystal engineering Keywords: active pharmaceutical ingredients, charge density, lattice energy, ligand-receptor binding Charge density distribution of API in crystals and ligand-receptor complexes 1A. N. Nesmeyanov Institute of Organoelement Compounds, RAS, 28 Vavilova str, 119991 Moscow, Russia; 2Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Żwirki i Wigury 101, 02089 Warsaw, Poland ID: 542
/ Poster - 21 Quantum: 8
Bursary application Oral/poster MS: Quantum crystallography research, Quantum crystallographic studies on intra/inter-molecular interactions Keywords: Hirshfeld surface; DNA-interaction; lipophilicity; antitumor activity Intermolecular interaction analysis from SCXRD and their relationship with observed properties in potential pharmaceuticals 1Facultad de Química, Universidad de la República, Montevideo, Uruguay; 2Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, SP, Brazil; 3Instituto de Física de São Carlos, Universidade de São Paulo, SP, Brazil Bibliography
[1] Serment-Guerrero, J., et al. (2011). Toxicology In Vitro, 25(7), 1376-1384. [2] Gandin, V., et al. (2017). Scientific Reports, 7(1), 13936. [3] Alvarez, N., et al. (2014). Inorganica Chimica Acta, 466, 559-564. [4] Alvarez, N., et al. (2020). Journal of Inorganic Biochemistry, 203, 110930. External Resource:
ID: 402
/ Poster - 21 Quantum: 9
All topics Oral/poster MS: Quantum crystallography in materials science, Quantum crystallography research, Polymorphism and structural transformation of organic crystals from synthesis to characterization, Quantum crystallographic studies on intra/inter-molecular interactions, New trends in pharmaceutical materials, Non-covalent interactions in crystal engineering Keywords: electronic charge density; drug-drug cocrystals; multipolar refinement; atom in molecules; topology Three-Dimensional topological analysis of the experimental and theoretical electron density of a 5-Fluorocytosine/Isoniazid cocrystal 1Instituto de Física de São Carlos - USP, C.P. 369, 13560-970, São Carlos, SP, Brazil,; 2Instituto de Química, Universidade Estadual de Campinas - Unicamp, CEP 13083-970, Campinas, SP, Brazil; 3Departamento de Física, ICEx/UNIFAL-MG, Alfenas, MG, 37133-840, Brazil,; 4Max-Planck-Institut für Kohlenforschung, 45470, Mülheim a.d Ruhr, Germany. External Resource:
ID: 1595
/ Poster - 21 Quantum: 10
Chemical crystallography, crystal structures Poster MS: Stimuli-responsive crystalline compounds, Quantum crystallographic studies on intra/inter-molecular interactions, Non-covalent interactions in crystal engineering Keywords: quantum crystallography; crystal engineering; chromic materials; violuric acid Quantum crystallography, spectroscopic methods, and hot stage microscopy in the study of chromic multicomponent materials Jagiellonian University in Kraków, Kraków, Poland External Resource:
ID: 1630
/ Poster - 21 Quantum: 11
Poster sessions Poster Posters only: Quantum crystallography, Structural bioinformatics Keywords: Intermolecular interactions, QM/MM-based charge density analysis, Non-covalent interactions QM/MM-based charge density analysis of protein-ligand complexes: Towards medicinal chemistry and drug design perspective 1Faculty of Chemistry, University of Warsaw, Warsaw, Poland; 2Molecular Biophysics Unit, Indian Institute of Science, Bangalore, India; 3Department of Physics, Periyar University, Salem, India External Resource:
ID: 1473
/ Poster - 21 Quantum: 12
Poster sessions Poster Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: Single Molecule Magnets, Charge Density, X-ray Diffraction, Transition Metal Bonds, Transition Metal Clusters Experimental and theoretical charge density study of two tetranuclear transition metal clusters with single molecule magnet properties 1Department of Chemistry, Aarhus University, Langelandsgade 140, 8000 Aarhus C, Denmark; 2Department of Chemistry, University California, Berkeley, Berkeley, California 94720, United States; 3Department of Chemistry and Department of Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, California 94720, United States; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States External Resource:
ID: 1584
/ Poster - 21 Quantum: 13
Physics and fundamental crystallography Oral/poster MS: Quantum crystallography in materials science Keywords: Polarization, Proton Tautomerism, Molecular Ferroelectrics, Electron density, Quantum crystallography Understanding the Proton Tautomerism Mechanism in Organic Molecular Ferroelectrics: Insights from Quantum Crystallography Department of Chemistry, School of Natural Science, Shiv Nadar University, Tehsil Dadri, Uttar Pradesh- 201314, India External Resource:
ID: 1725
/ Poster - 21 Quantum: 14
Poster sessions Poster Posters only: Quantum crystallography Keywords: Hirshfeld-Atom-Refinement, in-situ crystallization Charge Density Studies of in-situ Crystallized Liquids with Hirshfeld Atom Refinement, Invariom-Model and Multipole-Model Max-Planck-Institut für Kohlenforschung, Ratingen, Germany External Resource:
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| 4:40pm - 5:40pm | Poster - 22 Ptychography: Ptychography, imaging, coherent scattering Session Chair: Sine Larsen Session Chair: Ian Robinson
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ID: 1949
/ Poster - 22 Ptychography: 1
Poster session abstracts Poster Poster session abstracts ID: 1061
/ Poster - 22 Ptychography: 2
Methods and instruments Poster MS: Ptychography: present and near future Posters only: Methods, instrumentation (if it does not fit to any specific topics) Keywords: ptychographic x-ray computed tomography; x-ray fluorescence tomography; scattering; spectroscopy Ptychographically-assisted X-ray fluorescence nanotomography for characterization of complex materials 1European Synchrotron Radiation Facility, 71 Avenue des Martyrs, Grenoble, France; 2Paul Scherrer Institut, Forschungsstrasse 111, Villigen, Switzerland External Resource:
ID: 1063
/ Poster - 22 Ptychography: 3
Methods and instruments Poster MS: Ptychography: present and near future Posters only: Methods, instrumentation (if it does not fit to any specific topics) Keywords: x-ray holographic nano-tomography; ptychographic x-ray computed tomography; x-ray fluorescence tomography Coherent X-ray imaging at ID16A: status and plans 1European Synchrotron Radiation Facility, 71 Avenue des Martyrs, Grenoble, France; 2Inserm UA7 STROBE, Universite Grenoble Alpes, 71 Avenue des Martyrs, Grenoble, France External Resource:
ID: 1111
/ Poster - 22 Ptychography: 4
Methods and instruments Oral/poster MS: Ptychography: present and near future Keywords: Dynamic; spatiotemporal constraint; coherent diffractive imaging; nanoparticle, ptychography; Toward dynamic ptychography using a spatiotemporal overlap constraint 1La Trobe University, Melbourne, Australia; 2ANSTO Australian Synchrotron, Claytion, Australia External Resource:
ID: 1112
/ Poster - 22 Ptychography: 5
Methods and instruments Oral/poster MS: New applications of coherent scattering Keywords: Keywords: Coherent diffraction imaging; Calcium carbonate; 3D morphology Coherent X-ray diffraction imaging to investigate structure and morphological evolution of calcium carbonate microparticles 1PoreLab, Department of Physics, Norwegian University of Science and Technology (NTNU), Høgskoleringen 5, 7491 Trondheim, Norway; 2Department of Chemical Engineering, Norwegian University of Science and Technology, Trondheim, Norway; 3ESRF, The European Synchrotron, Grenoble, France; 4LUNAM, IMMM, UMR 6283 CNRS, Faculté des Sciences, Le Mans Université, 72085 Le Mans, France External Resource:
ID: 1117
/ Poster - 22 Ptychography: 6
Methods and instruments Oral/poster MS: Ptychography: present and near future, New applications of coherent scattering, 4th generation SR and XFEL Facilities Keywords: Single-shot, Holography, Ptychography, Near-field imaging, X-ray optics Super-resolution X-ray holography Georg-August-Universitaet Goettingen, Goettingen, Germany External Resource:
ID: 1219
/ Poster - 22 Ptychography: 7
All topics Oral/poster MS: Texture, strain and structure in metals and ceramics, Diffraction imaging, grain mapping in materials and art Keywords: materials science, diffraction, gypsum, grains Diffraction imaging and tomography investigations on the hydration of gypsum plaster 1European Synchrotron Radiation Facility, 71 Avenue Des Martyrs, 38040 Grenoble , France; 2Institut de science de la Terre, Université Grenoble Alpes, 1381 Rue de la Piscine, 38610 Gières, France External Resource:
ID: 920
/ Poster - 22 Ptychography: 8
All topics Oral/poster MS: New applications of coherent scattering Keywords: coherent scattering, XPCS, GISAXS, GTSAXS, DWBA Grazing-incidence small angle X-ray photoncorrelation spectroscopy: limitations and opportunities 1Herzig Group - Structure Formation & Dynamics, University Bayreuth, Bayreuth, Germany; 2Center for Advanced Mathematics for Energy Research Applications (CAMERA), Lawrence Berkeley National Laboratory, USA; 33National Synchrotron Light Source II, Brookhaven National Laboratory, USA External Resource:
ID: 1466
/ Poster - 22 Ptychography: 9
Methods and instruments Poster MS: New applications of coherent scattering Keywords: Bragg coherent diffraction imaging; coherent diffraction imaging Development and improvement of Bragg coherent diffraction imaging for expanding observable particle-size range 1Synchrotron Radiation Research Center, Kansai Photon Science Institute, Quantum Beam Science Research Directorate, National Institutes for Quantum and Radiological Science and Technology (QST), SPring-8, 1-1-1 Kouto, Sayo, Hyogo 679-5148, Japan; 2Japan Synchrotron Radiation Research Institute, Kouto 1-1-1, Sayo-cho, Sayo-gun, Hyogo 679-5198, Japan; 3Graduate School of Advanced Science and Engineering, Hiroshima University, Higashihiroshima, Hiroshima, 739-8526, Japan External Resource:
ID: 1468
/ Poster - 22 Ptychography: 10
All topics Oral/poster MS: New applications of coherent scattering, 4th generation SR and XFEL Facilities Posters only: 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), Methods, instrumentation (if it does not fit to any specific topics), General (if it does not fit to any specific topics nor areas) Keywords: Single Particle Imaging, X-ray Free Electron Lasers, Wavefront Characterisation, Phase-Retrieval Wavefield Characterisation of MHz XFEL Pulses 1La Trobe Institute for Molecular Sciences, La Trobe University, Victoria 3086, Australia.; 2European XFEL GmbH, Albert-Einstein-Ring 19, 22761 Hamburg, Germany; 3School of Physics, Monash University, Victoria 3800, Australia External Resource:
ID: 1511
/ Poster - 22 Ptychography: 11
Methods and instruments Poster MS: Ptychography: present and near future Posters only: Methods, instrumentation (if it does not fit to any specific topics) Keywords: ptychography, a priori information, phase-retrieval algorithm, total variation, EUV mask inspection Ptychographic image reconstruction using total variation regularization Paul Scherrer Institut, Villigen PSI, Switzerland External Resource:
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| 6:30pm - 7:15pm | Refreshment: Refreshment Location: Exhibition and poster area | ||
| 7:15pm - 8:45pm | Cultural programme: Concert - Dvorak ensemble Ensemble Website | ||
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