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: 6th Dec 2022, 02:04:23am CET

Filter by Area or Type of Session 
Only Sessions at Location/Venue 
Session Overview
Location: Club B
50 1st floor
Date: Sunday, 15/Aug/2021
10:20am - 12:45pmMS-1: Structural bioinformatics
Location: Club B
Session Chair: Janusz Marek Bujnicki
Session Chair: Jiri Cerny

Invited:  Zhichao Miao (UK)

10:20am - 10:25am

Introduction to session

Janusz Bujnicki, Jiří Černý

10:25am - 10:55am

RNA-Puzzles - the evaluation and automation of RNA 3D structure prediction

Zhichao Miao1,2,3

1Translational Research Institute of Brain and Brain-Like Intelligence and Department of Anesthesiology, Shanghai Fourth People's Hospital Affiliated to Tongji University School of Medicine, Shanghai 200081, China; 2Newcastle Fibrosis Research Group, Institute of Cellular Medicine, Faculty of Medical Sciences, Newcastle University, Newcastle upon Tyne, UK; 3European Molecular Biology Laboratory, European Bioinformatics Institute (EMBL-EBI), Wellcome Genome Campus, Cambridge CB10 1SD, UK

10:55am - 11:25am

A nucleic acid structural alphabet and conformational analyses at

Bohdan Schneider

Institute of Biotechnology of the Czech Academy of Sciences, Vestec, Czech Republic

11:25am - 11:45am

Applications of residue contact predictions in structural biology.

Filomeno Sanchez Rodriguez1,2, Ronan Keegan3, Melanie Vollmar2, Gwyndaf Evans2, Daniel Rigden1

1University of Liverpool, Liverpool, United Kingdom; 2Life Science, Diamond Light Source, Harwell Science and Innovation Campus, Didcot, Oxfordshire, United Kingdom; 3STFC, Rutherford Appleton Laboratory, Harwell Oxford, United Kingdom

11:45am - 12:05pm

Pepsi-SAXS/SANS - small-angle scattering-guided tools for integrative structural bioinformatics

Sergei Grudinin1, Anne Martel2, Sylvain Prevost2

1CNRS, Grenoble, France; 2ILL, Grenoble, France

12:05pm - 12:25pm

Refactoring the B-factor: intuitively extracting structural dynamics from macromolecular disorder

Nicholas M Pearce1, Piet Gros2

1Free University of Amsterdam, Amsterdam, The Netherlands; 2Utrecht University, Utrecht, The Netherlands

12:25pm - 12:45pm

Computational modeling of RNA 3D structures and RNA-protein complexes, with the use of experimental data

Janusz Marek Bujnicki

International Institute of Molecular and Cell Biology in Warsaw, Warsaw, Poland

2:45pm - 5:10pmMS-10: Structural biology of eukaryotic immune systems
Location: Club B
Session Chair: Bostjan Kobe
Session Chair: Savvas Savvides

Invited: Tsan Sam Xiao (USA), Raul Olivier Martin (USA), Wen Song (Germany)

2:45pm - 2:50pm

Introduction to session

Bostjan Kobe, Savvas Savvides

2:50pm - 3:20pm

Catching fire: inflammatory responses mediated by inflammasomes, caspases, and gasdermins

Zhonghua Liu1, Chuanping Wang1, Jie Yang2, Tsan Sam Xiao1

1Case Western Reserve University, Cleveland, OH, USA; 2The Scripps Research Institute, La Jolla, CA, USA.

3:20pm - 3:50pm

Structure of the activated ROQ1 resistosome directly recognizing the pathogen effector XopQ

Raoul Olivier Martin1,3,4, Tiancong Qi2,3,4, Haibo Zhang2, Furong Liu3,4, Miles King3,4, Claire Toth5, Eva Nogales5,6,7, Brian Staskawicz3,4

1Biophysics Graduate Group, University of California, Berkeley, CA 94720, USA; 2Center for Plant Biology, School of Life Sciences, Tsinghua University, Beijing 100084, China.; 3Department of Plant and Microbial Biology, University of California, Berkeley, CA 94720 USA; 4Innovative Genomics Institute, University of California, Berkeley, CA 94720 USA.; 5Department of Molecular and Cellular Biology, University of California, Berkeley, CA 94720, USA; 6Howard Hughes Medical Institute, University of California, Berkeley, CA 94720, USA.; 7Molecular Biophysics and Integrated Bioimaging Division, Lawrence Berkeley National Laboratory, University of California, Berkeley, CA 94720, USA.

3:50pm - 4:20pm

Structural mechanism of NAD+ cleavage by plant TIR domain

Wen Song

Max Planck Institute for Plant Breeding Research, Köln, Germany

4:20pm - 4:40pm

The structure of the marsupial γμ T cell receptor defines a third T cell lineage in vertebrates

Kim Morrissey1, Marcin Wegrecki2, Praveena Thirunavukkarasu2,3, Victoria Hansen1, Komagal Sivaraman2, Sam Darko4, Daniel Douek4, Jamie Rossjohn2,3,5, Robert Miller1, Jerome Le Nours2,3

1Center for Evolutionary & Theoretical Immunology, Department of Biology, University of New Mexico, Albuquerque, NM, USA; 2Infection and Immunity Program and Department of Biochemistry and Molecular Biology, Biomedicine Discovery Institute, Monash University, Clayton, Victoria, Australia; 3Australian Research Council Centre of Excellence in Advanced Molecular Imaging, Monash University, Clayton, Victoria, 3800, Australia; 4Human Immunology Section, Vaccine Research Center, National Institute of Allergy and Infectious Diseases, National Institutes of Health, Bethesda, MD, USA; 5Institute of Infection and Immunity, Cardiff University School of Medicine, Heath Park, Cardiff, CF14 4XN, UK

4:40pm - 5:00pm

Bacterial lipopolysaccharide recognition by surfactant protein D

Annette K Shrive1, Jamie R Littlejohn1,2, Harry M Williams1,3, William Neale1, Stacey Collister1, Derek Hood4, Stefan Oscarson5, Jens Madsen6, Howard Clark6, Trevor J Greenhough1

1School of Life Sciences, Keele University, Keele, United Kingdom; 2Current address: School of Biochemistry, University of Bristol, Bristol, United Kingdom; 3Current address: Bernhard Nocht Institute for Tropical Medicine, Department of Virology, Hamburg, Germany; 4Mammalian Genetics Unit, MRC Harwell Institute, Harwell Science and Innovation Campus, United Kingdom; 5School of Chemistry, University College Dublin, Dublin, Ireland; 6EGA Institute for Women's Health, Faculty of Population Health Sciences, University College London, London, United Kingdom

5:00pm - 5:20pm

Molecular basis underpinning metabolite-mediated T-cell immunity

Wael Awad1, Geraldine Ler2, Jeffrey Y. W. Mak2, Jérôme Le Nours1, James McCluskey3, Alexandra J. Corbett3, David P. Fairlie2, Jamie Rossjohn1

1Department of Biochemistry and Molecular Biology, Biomedicine Discovery Institute, Monash University, Australia; 2Institute for Molecular Bioscience, The University of Queensland, Australia; 3Department of Microbiology and Immunology, Peter Doherty Institute for Infection and Immunity, University of Melbourne, Australia

Date: Monday, 16/Aug/2021
10:20am - 12:45pmMS-21: Structure, modeling and properties of quasicrystals
Location: Club B
Session Chair: Michael Engel
Session Chair: Cesar Baban Pay Gómez

Invited: Tsunemoto Yamada (Japan), Priya Subramanian (UK)

10:20am - 10:25am

Introduction to session

Michael Engel, Cesar Baban Pay Gómez

10:25am - 10:55am

Atomic structures of Tsai-type icosahedral quasicrystals and approximants

Tsunetomo Yamada

Tokyo University of Science, Tokyo, Japan

10:55am - 11:25am

How to determine thermodynamically stable soft matter quasicrystals efficiently?

Priya Subramanian1, Daniel Ratliff2, Alastair Rucklidge3, Andrew Archer4

1Mathematical Institute, University of Oxford, Oxford OX2 6GG, United Kingdom; 2Department of Mathematics, Physics and Electrical Engineering, Northumbria University, Newcastle upon Tyne NE1 8ST, United Kingdom; 3School of Mathematics, University of Leeds, Leeds LS2 9JT, United Kingdom; 4Department of Mathematical Sciences and Interdisciplinary Centre for Mathematical Modelling, Loughborough University, Loughborough LE11 3TU, United Kingdom

11:25am - 11:45am

The d-AlCuRh stability – the proof of the random-tiling hypothesis by the distribution moments analysis

Ireneusz Jozef Buganski, Radoslaw Strzalka, Janusz Wolny

AGH University of Science and Technology, Krakow, Poland

11:45am - 12:05pm

Beyond Golay-Rudin-Shapiro

Shelomo Izhaq Ben-Abraham

Ben-Gurion University of the Negev, Beer Sheba, Israel

12:05pm - 12:25pm

Molecular dynamics simulation of complex alloy structures

JungWen Yeh1, Kouji Tomita2, Yuuta Imanari2, Masaya Uchida1,3

1Department of Information Systems, Graduate School of Engineering, Saitama Institute of Technology; 2Department of Information Systems, Faculty of Engineering, Saitama Institute of Technology; 3Advanced Science Research Laboratory, Saitama Institute of Technology

12:25pm - 12:45pm

Atomic resolution holography for characterizing the local structure in quasicrystals

Jens R. Stellhorn1, Shinya Hosokawa2, Koji Kimura3, Kouichi Hayashi3, Natalie Boudet4, Nils Blanc4, Gilbert Chahine4, Marc de Boissieu5

1Dept. of Applied Chemistry, Hiroshima University, Higashi-Hiroshima 739-8527, Japan; 2Dept. of Physics, Kumamoto University, Kumamoto 860-8555, Japan; 3Dept. of Physical Science and Engineering, Nagoya Institute of Technology, Aichi 466-8555, Japan; 4Univ. Grenoble Alpes, CNRS, Institut Néel, Grenoble 38042, France; 5Univ. Grenoble Alpes, CNRS, SIMaP, Grenoble F-38000, France

2:45pm - 5:10pmMS-26: Solution scattering and combined techniques for biological systems, including component dynamics
Location: Club B
Session Chair: Frank Gabel
Session Chair: Masaaki Sugiyama

Invited: Mitsunori Ikeguchi (Japan), Anne Martel (France)

2:45pm - 2:50pm

Introduction to session

Frank Gabel, Masaaki Sugiyama

2:50pm - 3:20pm

Motion of a Membrane Enzyme as Seen by SANS

Waqas Javed1,2,3, Christine Ebel1, Cedric Orelle2, Jean-Michel Jault2, Anne Martel3

1IBS; Univ. Grenoble Alpes, CNRS, CEA; Grenoble, 38000; France; 2Molecular Microbiology & Structural Biochemistry (MMSB) UMR 5086; CNRS/University of Lyon; Lyon, 69000; France; 3Institut Laue Langevin, Grenoble, France

3:20pm - 3:50pm

MD-SAXS: Hybrid method of molecular dynamics simulations and small-angle x-ray scattering experiments

Mitsunori Ikeguchi1,2

1Yokohama City University, Yokohama, Japan; 2RIKEN, Center for Computational Science, Yokohama, Japan

3:50pm - 4:10pm

Transient complexes of the Nsp7, Nsp8 and Nsp12 in SARS-CoV-2 replication transcription complex

Greg Hura

Lawrence Berkeley National Laboratory, Berkeley, United States of America

4:10pm - 4:30pm

The dynamics and interactions of Scs proteins from Proteus mirabilis

Andrew Whitten1, Furlong Emily2, Choudhury Hassanul2, Kurth Fabian2, Duff Anthony1, Martin Jennifer2

1Australian Nuclear Science and Technology Organisation, Lucas Heights, Australia; 2Institute for Molecular Bioscience, University of Queensland, Australia

4:30pm - 4:50pm

Application of a lanthanide tag for evaluation of conformational states of a multidomain protein

Tomohide Saio1, Hiroshi Nakagawa2, Soya Hiramatsu3, Mizue Asada4, Honoka Kawamukai1,3, Toshikazu Nakamura4, Koichiro Ishimori3,5

1Institute of Advanced Medical Sciences, Tokushima University, Tokushima, Japan; 2Materials Sciences Research Center, Japan Atomic Energy Agency, Tokai, Japan; 3Graduate School of Chemical Sciences and Engineering, Hokkaido University, Sapporo, Japan; 4Instrument Center, Institute for Molecular Science, Okazaki, Japan; 5Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo, Japan

4:50pm - 5:10pm

An Objective Metric to Guide Background Correction and Interepretation of Small Angle X-ray Scattering Data

Yunyun Gao1,2, Timothy R. Stachowski3, Edward H. Snell3, Thomas D. Grant3, Arwen R. Pearson1

1Institute of Nanostructure and Solid State Physics, Universität Hamburg, Hamburg, Germany; 2The Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany; 3Hauptman-Woodward Medical Research Institute, Buffalo, NY, USA

Date: Tuesday, 17/Aug/2021
10:20am - 12:45pmMS-34a: Structural biology of enzymes, mechanism and regulation
Location: Club B
Session Chair: Mirjam Czjzek

Invited: Liang Wu (UK), Orsolya Barabas (Germany)

10:20am - 10:25am

Introduction to session

Mirham Czjzek

10:25am - 10:55am

Adventures in heparan sulfate degradation

Liang Wu1, Zachary Armstrong2, Casper de Boer3, Vincent Lit3, Gijs Ruijgrok3, Uri Barash4, Ilanit Boyango4, Neta Ilan4, Israel Vlodavsky4, Hermen S Overkleeft3, Gideon J Davies2

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

10:55am - 11:25am

High-resolution structure and reaction cycle of Fatty Acid Photodecarboxylase: anatomy of a crime scene

Damien Sorigue1, Kyprianos Hadjidemetriou2, Stéphanie Blangy1, Guillaume Gotthard3, Pierre Legrand4, Didier Nurizzo3, Antoine Royant3, Catherine Berthomieu1, Martin Weik2, Tatiana Domratcheva5, Klaus Brettel6, Martin Vos7, Ilme Schlichting8, Pavel Muller6, Fred Beisson1, Pascal Arnoux1

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

11:25am - 11:45am

Structural insights into the enzymatic mechanism of lytic polysaccharide monooxygenases

Flora Meilleur

NC State / ORNL, Raleigh, United States of America

11:45am - 12:05pm

Structural studies on a unique glucosamine kinase unveil a novel enzyme family

Jose Antonio Manso1,2, Daniela Nunes Costa3,4, Sandra Macedo Ribeiro1,2, Nuno Empadinhas3,4, Pedro Jose Barbosa Pereira1,2

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

12:05pm - 12:25pm

Biosynthesis of mycobacterial methylmannose polysaccharides requires a unique 1-O-methyltransferase specific for 3-O-methylated mannosides

Jorge Ripoll-Rozada1,2, Mafalda Costa3, José Antonio Manso1,2, Ana Maranha3, Vanessa Miranda4, André Sequeira4, Maria Rita Ventura4, Sandra Macedo-Ribeiro1,2, Nuno Empadinhas3,5, Pedro José Barbosa Pereira1,2

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.

12:25pm - 12:45pm

Time-resolved serial femtosecond crystallography on photoswitchable fluorescent proteins

Kyprianos Hadjidemetriou

Institut de Biologie Strucutrale, Grenoble, France

Date: Wednesday, 18/Aug/2021
10:20am - 12:45pmMS-41: Macromolecular machines and hybrid methods to crystallography
Location: Club B
Session Chair: Michael Landsberg
Session Chair: Dmitry Svergun

Invited: Kristina Djinovic-Carugo (Austria), Tanmay Bharat (India)

10:20am - 10:25am

Introduction to session

Michael Landsberg, Dmitry Svergun

10:25am - 10:55am

Structural biology of prokaryotic cell surfaces

Tanmay Bharat

University of Oxford, Oxford, United Kingdom

10:55am - 11:25am

Order from disorder in the sarcomere: FATZ forms a fuzzy complex and phase-separated macromolecular condensates with α-actinin


University of Vienna, Vienna, Austria

11:25am - 11:45am

Deciphering the role of unique bacterial transcription-associated factor HelD.

Tomáš Kovaľ1, Tomáš Kouba2, Petra Sudzinová3, Jiří Pospíšil3, Barbora Brezovská3, Jarmila Hnilicová3, Hana Šanderová3, Martina Janoušková3, Michaela Šiková3, Petr Halada3, Michal Sýkora4, Ivan Barvík5, Jiří Nováček6, Mária Trundová1, Jarmila Dušková1, Tereza Skálová1, URee Chon7, Katsuhiko S. Murakami7, Libor Krásný3, Jan Dohnálek1

1Institute of Biotechnology of the Czech Academy of Sciences, Vestec, Czech Republic; 2EMBL Grenoble, Grenoble, France; 3Institute of Microbiology of the Czech Academy of Sciences, Prague, Czech Republic; 4Institute of Molecular Genetics of the Czech Academy of Sciences, Prague, Czech Republic; 5Faculty of Mathematics and Physics, Institute of Physics, Charles University, Prague, Czech Republic; 6CEITEC, Masaryk University, Brno, Czech Republic; 7The Center for RNA Molecular Biology, Pennsylvania State University, University Park, PA, USA

11:45am - 12:05pm

Anomalous small-angle X-ray scattering on biological macromolecules at the P12 beamline of EMBL-Hamburg

Andrey Gruzinov1, Martin Schroer1, Clement Blanchet1, Karen Manalastas-Cantos1, Alexey Kikhney1, Nelly Hajizadeh1, Florian Wieland2, Florian Schulz3, Daniel Franke1, Cy Jeffries1, Dmitri Svergun1

1EMBL Hamburg c/o DESY, Notkestrasse 85, 22607 Hamburg, Germany; 2Helmholtz-Zentrum Geesthacht (Außenstelle DESY), Notkestrasse 85, 22607 Hamburg, Germany; 3University of Hamburg, Grindelallee 117, 20146 Hamburg, Germany

12:05pm - 12:25pm

An asymmetric structure of the filament is key to inducing flagellar curvature and enabling motility in the Leptospira spirochete

Fabiana San Martin1, Kimberley H Gibson2, Felipe Trajtenberg1, Megan R Brady2, Elsio A Wunder3, Mathieu Picardeau4, Ariel Mechaly1, Albert I Ko3, Charles V Sindelar2, Alejandro Buschiazzo1

1Lab of Molecular & Structural Microbiology, Institut Pasteur de Montevideo, Mataojo 2020, Montevideo, Uruguay; 2Dept of Molecular Biophysics and Biochemistry, Yale School of Medicine, New Haven, USA; 3Dept of Epidemiology of Microbial Diseases, Yale School of Public Health, New Haven, USA; 4Biology of Spirochetes Unit, Institut Pasteur, Paris, France

12:25pm - 12:45pm

Structure of the 80S ribosome from Candida albicans revealed by integrative structural biology approach

Yuri Zgadzay1,2, Olga Kolosova2, Artem Stetsenko3, Konstantin Usachev1, Shamil Validov1, Andrey Rogachev4, Albert Guskov3,4, Marat Yusupov1,2

1Laboratory of Structural Biology, Institute of Fundamental Medicine and Biology, Kazan Federal University, Kazan, Russia; 2Department of Integrated Structural Biology, Institute of Genetics and Molecular and Cellular Biology, University of Strasbourg, Illkirch, France; 3Groningen Biomolecular Sciences and Biotechnology Institute (GBB), University of Groningen, Groningen, the Netherlands; 4Moscow Institute of Physics and Technology, Dolgoprudny, Russia

2:45pm - 5:10pmMS-51: Molecular magnets and metal-organic frameworks including quantum crystallography approaches
Location: Club B
Session Chair: Jozef Kozisek
Session Chair: Verónica Paredes-García

Invited: Ivan Němec (Czech Republic), Lorraine Andrade Malaspina (France)

2:45pm - 2:50pm

Introduction to session

Jozef Kožíšek, Veronica Paredes-Garcia

2:50pm - 3:20pm

Semicoordination in Co(II) Single-Ion Magnets

Ivan Nemec1,2, Ondrej Frantisek Fellner1, Lubomír Havlíček2, Radovan Herchel1

1Palacky University, Olomouc, Czech Republic; 2Ceitec Brno Univeristy of Technology, Czech Republic

3:20pm - 3:50pm

Quantum crystallography of systems with agostic interactions

Lorraine Andrade Malaspina, Simon Grabowsky

University of Bern, Department of Chemistry, Biochemistry and Pharmaceutical Sciences, Switzerland

3:50pm - 4:10pm

Field-dependent magnetic anisotropy in a single-ion magnet measured using polarized neutron powder diffraction

Emil Andreasen Klahn1, Andreas Munch Thiel1, Iurii Kibalin2, Arsen Gukasov2, Jacob Overgaard1

1Dept. of Chemistry, Aarhus University, Langelandsgade 140, 8000 Aarhus C, Denmark; 2Laboratorie Léon Brillouin, CEA-CNRS, CE-Saclay, 91191 Gif-sur-Yvette, France

4:10pm - 4:30pm

Through-space intervalence charge transfer in cobalt based Metal-organic framework: an experimental and theoretical study



4:30pm - 4:50pm

Magnetism of 2D Thiocyanates

Matthew James Cliffe1, Madeleine Geers1,2, Laura Cañadillas Delgado2, Euan Bassey3

1School of Chemistry, University of Nottingham, University Park, United Kingdom; 2Institut Laue Langevin, Grenoble, France; 3Dept. of Chemistry, Lensfield Road, University of Cambridge

4:50pm - 5:10pm

High-Pressure Studies of Single-Molecule Magnets

Andreas Munch Thiel, Marie Steenberg Norre, Jacob Overgaard

Dept. of Chemistry, Aarhus University, Langelandsgade 140, 8000 Aarhus C, Denmark

Date: Thursday, 19/Aug/2021
10:20am - 12:45pmMS-60: Composite and incommensurate modulated crystals: structural and physical properties
Location: Club B
Session Chair: Sylvain Ravy
Session Chair: Sander van Smaalen

Invited: Stephan J. Skinner (UK)Vincent Jacques (France)

10:20am - 10:25am

Introduction to session

Sylvain Ravy, Sander van Smaalen

10:25am - 10:55am

Investigating the modulated structures in the La(Nb,W)O4+d family of oxide ion conductors

Stephen John Skinner1, Cheng Li2, Stevin Pramana3

1Imperial College London, London, United Kingdom; 2Oak Ridge National Laboratory, Oak Ridge, Tennessee, USA; 3School of Engineering, Newcastle University, UK

10:55am - 11:25am

Revealing pinning and solitonic transport of sliding charge-density-waves by coherent and nano-XRD

Vincent Jacques

CNRS / Laboratoire de Physique des Solides, Orsay, France

11:25am - 11:45am

Polytelluride Anions in Deficient RETe2–δ Structures – Superstructures and Bonding Analysis

Hagen Poddig, Kati Finzel, Thomas Doert

Technische Universität Dresden, Dresden, Germany

11:45am - 12:05pm

Hysteretic structural changes within five-layered modulated 10M martensites of Ni-Mn-Ga(-Fe)

Petr Veřtát1,2, Ladislav Straka1, Hanuš Seiner3, Alexei Sozinov4, Milan Klicpera5, Oscar Fabelo6, Oleg Heczko1

1Institute of Physics of the Czech Academy of Sciences, Na Slovance 1999/2, 18221 Prague 8, Czech Republic; 2Faculty of Nuclear Sciences and Physical Engineering, Czech Technical University in Prague, Trojanova 13, 12000 Prague 2, Czech Republic; 3Institute of Thermomechanics of the Czech Academy of Sciences, Dolejškova 1402/8, 18200 Prague 8, Czech Republic; 4Material Physics Laboratory, LUT University, Yliopistonkatu 34, 53850 Lappeenranta, Finland; 5Faculty of Mathematics and Physics, Charles University, Ke Karlovu 5, 12116 Prague 2, Czech Republic; 6Institut Laue-Langevin, 71 avenue des Martyrs, CS 20156, 38042 Grenoble cedex 9, France

12:05pm - 12:25pm

The interplay of framework instability and electron-phonon coupling in a CDW system, the monophosphate tungsten bronze family.

Arianna Minelli1, Elen Duverger-Nedellec2, Alain Pautrat3, Olivier Pérez3, Marc De Boissieu4, Marek Mihalkovic5,6, Alexei Bosak7, Andrew Goodwin1

1University of Oxford, Oxford, United Kingdom; 2ICMCB, CNRS, Université de Bordeaux, UMR 5026, F-33600 Pessac, France; 3Laboratory CRISMAT, UMR 6508 CNRS, ENSICAEN 6 Boulevard du Marechal Juin, F-14050 Caen Cedex 4, France; 44Institute of Physics, Slovak Academy of Sciences, Dúbravskà cesta 9, Bratislava 84511, Slovak Republic; 5Université Grenoble Alpes, SIMaP, F-38000 Grenoble, France; 6CNRS, SIMaP, F-38000 Grenoble, France; 7European Synchrotron Radiation Facility, 6 rue Jules Horowitx, F-38000 Grenoble, France

12:25pm - 12:45pm

Ba10Y6Ti4O27 an aperiodic oxide with an unusually low thermal conductivity.

John Bleddyn Claridge

University of Liverpool, Liverpool, United Kingdom

1:00pm - 2:30pmECA - SIG-5: ECA - SIG-5 Mineral and Inorganic Crystallography
Location: Club B

SIG - 5

2:45pm - 5:10pmMS-68: Symmetry aspects of magnetic order and magnetic properties
Location: Club B
Session Chair: Mois Ilia Aroyo
Session Chair: Margarida Henriques

Invited:  Laura Chaix (France), Fabio Orlandi (UK)

2:45pm - 2:50pm

Introduction to session

Mois Ilia Aroyo, Margarida Henriques

2:50pm - 3:20pm

Ba3NbFe3Si2O14:a model system to study magnetic chirality


Univ. Grenoble Alpes, CNRS, Grenoble INP, Institut Néel, 38000 Grenoble, France

3:20pm - 3:50pm

Peculiar commensurate spin density wave in CeAuSb2 under uniaxial stress

Fabio Orlandi1, Richard Waite1,2, Dmitry Sokolov3, Raquel A. Ribeiro4, Paul C. Canfield4, Pascal Manuel1, Dimitry D. Khalyavin1, Clifford W. Hicks4, Stephen M. Hayden2

1ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, OX11 0QX, United Kingdom; 2H. H. Wills Physics Laboratory, University of Bristol, Bristol, BS8 1TL, United Kingdom; 3Max Planck Institute for Chemical Physics of Solids, Nöthnitzer Straße 40, 01187 Dresden, Germany; 4Ames Laboratory, U.S. DOE, and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, United States

3:50pm - 4:10pm

Absolute sign of the Dzyaloshinskii-Moriya interaction in weak ferromagnets disclosed by polarized neutron diffraction

Henrik Friedrich Thoma1,2, Vladimir Hutanu1,2, Georg Roth2, Manuel Angst3

1Jülich Centre for Neutron Science (JCNS) at Heinz Maier-Leibnitz Zentrum (MLZ), Forschungszentrum Jülich GmbH, 85748 Garching, Germany; 2Institute of Crystallography, RWTH Aachen University, 52056 Aachen, Germany; 3Jülich Centre for Neutron Science JCNS and Peter Grünberg Institut PGI, JARA-FIT, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany

4:10pm - 4:30pm

Resonant x-ray scattering of magnetic anisotropy and orbital ordering in Ca2RuO4

Dan Porter

Diamond Light Source Ltd, Didcot, United Kingdom

4:30pm - 4:50pm

Low-temperature magnetic state of Ho7Rh3 studied by neutron diffraction and ac magnetic susceptibility

Artem Vaulin1, Nikolay Baranov1,2, Alexander Prekul1, Takanori Tsutaoka3, Andey Gubkin1,2

1M.N. Mikheev Institute of Metal Physics of the Ural Branch of the Russian Academy of Sciences, Ekaterinburg, Russian Federation; 2UrFU them. the first President of Russia B.N. Yeltsin, Yekaterinburg, Russian Federation; 3Graduate School of Education, Hiroshima University, Higashi-Hiroshima, Japan

Date: Friday, 20/Aug/2021
10:20am - 12:45pmMS-79(69b): Complex structures of minerals and inorganic materials
Location: Club B
Session Chair: Marie Colmont
Session Chair: Sergey V. Krivovichev
10:20am - 10:25am

Introduction to session

Marie Colmont, Sergei Krivovichev

10:25am - 10:55am

Tracing electron density changes in langbeinite under pressure

Roman Gajda1, Dongzhou Zhang2, Jan Parafiniuk3, Przemysław Dera4, Krzysztof Woźniak1

1Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, 101 Żwirki i Wigury, Warszawa, 02-089, Poland; 2APS, University of Chicago, 9700 S Cass Ave, Bldg 434A, Argonne, IL 60439, USA; 3Institute of Geochemistry, Mineralogy and Petrology, Department of Geology, University of Warsaw, Żwirki i Wigury 93, Warszawa 02-089, Poland; 4Hawaii Institute of Geophysics and Planetology, School of Ocean and Earth Science and Technology, University of Hawaii at Manoa, 1680 East West Road, Honolulu, Hawaii 96822, USA

10:55am - 11:25am

Experimental Electron Density Distribution and QTAIM Topological Analysis for the Perovskite Mineral: Sulphohalite – Na6(SO4)2FCl

Agata Wróbel, Roman Gajda, Krzysztof Woźniak

Department of Chemistry, Biological and Chemical Research Centre, University of Warsaw, Poland.

11:25am - 11:45am

Direct observation of pressure induced charge density redistribution at ions in zeolite, hsianghualite

Marcin Stachowicz, Roman Gajda, Krzysztof Woźniak

University of Warsaw, Warsaw, Poland

11:45am - 12:05pm

Structural studies of titanium and zirconium silicate ion-exchange materials for the treatment of nuclear waste

Jennifer Readman

University of Central Lancashire, Preston, United Kingdom

12:05pm - 12:25pm

Crystal and Magnetic structures and Dielectric phase transition of the novel Organic-Inorganic Hybrid Halometallate compound: (quinuclidine)[FeCl4]

Palmerina González-Izquierdo1,2, Oscar Fabelo1, Imanol de Pedro del Valle2, María Teresa Fernández-Díaz1, Laura Canadillas-Delgado1, Garikoitz Beobide3, Manuel Sánchez Andújar4

1ILL, Grenoble, France; 2CITIMAC, Universidad de Cantabria, Spain; 3Inorganic Chemistry, Universidad del Pais Vasco, EHU/UPV, Spain; 4Department of Chemistry, Universidade da Coruna, Spain

2:45pm - 5:10pmMS-88: Quantum crystallography research
Location: Club B
Session Chair: Yu-Sheng Chen
Session Chair: Katarzyna N. Jarzembska

Invited: Sophie E. Canton (Hungary), Simon Grabowsky (Switzerland)


2:45pm - 2:50pm

Introduction to session

Yu-Sheng Chen, Katarzyna N. Jarzembska

2:50pm - 3:20pm

Synchrotron experiments revealing the similarities and differences between crystal and enzyme environmental effects on the electron densities of protease inhibitors and ibuprofen derivatives

Simon Grabowsky

University of Bern, Bern, Switzerland

3:20pm - 3:50pm

Visualizing the multiscale structural dynamics of photoexcited molecular complexes with ultrafast hard X-rays

Sophie Canton

European XFEL, Schenefeld, Germany

3:50pm - 4:10pm

Ultrafast photocrystallographic and spectroscopic studies of selected coinage-metal coordination compounds

Piotr Łaski1, Jakub Drapała2, Radosław Kamiński1, Krzysztof Durka2, Katarzyna Natalia Jarzembska1

1University of Warsaw, Warsaw, Poland; 2Warsaw Institute of Technology, Poland

4:10pm - 4:30pm

Electronic structure of (MePh3P)2[NiII(bdtCl2)2] . (CH3)2SO and (MePh3P)[NiIII(bdtCl2)2], (bdtCl2 - 3,6-dichlorobenzene-1,2-dithiolate)

Jozef Kozisek

STU Bratislava, Bratislava, Slovak Republic

4:30pm - 4:50pm

Unusual carbonyl interactions in co-crystals of urea and dicarboxylic acids

Anna Malgorzata Krawczuk1, Mariusz Mitoraj2

1University of Göttingen, Göttingen, Germany; 2Jagiellonian University in Krakow, Krakow, Poland

4:50pm - 5:10pm

Testing various variants of Hirshfeld atom like refinement.

Michał Chodkiewicz, Magdalena Woińska, Sylwia Pawlędzio, Leonid Patrikeev, Krzysztof Woźniak

University of Warsaw, Warszawa, Poland

Date: Saturday, 21/Aug/2021
10:20am - 12:45pmMS-89: Fragment Screening, LCP, and Automation
Location: Club B
Session Chair: Alice Douangamath
Session Chair: Lisa J. Keefe

Invited: Martin Noble (UK), Kenton Longenecker (USA)

10:20am - 10:25am

Introduction to session

Alice Douangamath, Lisa J. Keefe

10:25am - 10:55am

Fragment-Based Discovery of Orally Efficacious Allosteric Inhibitors of TNF-alpha

Kenton Longenecker

AbbVie, North Chicago, United States of America

10:55am - 11:25am

FragLites: a library of small molecules incorporating anomalous scatterers with applications in screening and protein interaction mapping

Martin E M Noble, Jane Endicott, Gemma Davison, Ian Hope, Mathew P Martin, Duncan Miller, Natalie Tatum, Max Temple, Shannon Turberville, James Sanderson, Dan Wood, Mike Waring

Newcastle University, Newcastle upon Tyne, United Kingdom

11:25am - 11:45am

Using sound pulses to solve the crystal harvesting bottleneck

Yasmin Samara1, Haley Brennan2, Liam McCarthy3, Mary Bollard4, Denise Laspina3, Jakub Wlodek5, Stefanie Campos6, Ramya Natarajan7, Kazimierz Gofron8, Sean McSweeney8, Alexei Soares8, Ludmila Leroy9

1Universidade Federal de Santa Maria, 97105-900 Santa Maria-RS; 2Department of Biology, College of William and Mary, Williamsburg, VA 23187, USA; 3Department of Biology, Stony Brook University, New York, NY 11794-5215, USA; 4Department of Biology, York College of Pennsylvania, York, PA 17403, USA; 5Department of Computer Science, Stony Brook University, New York, NY 11794-5215, USA; 6Department of Clinical Nutrition, Stony Brook University, New York, NY 11794-5215, USA; 7Department of Biomedical Engineering, Georgia Institute of Technology, Atlanta, GA 30332, USA; 8Energy Sciences Directorate, NSLS II, Brookhaven National Laboratory, Upton, NY 11973-5000 USA; 9Universidade Federal de Minas Gerais, 31270-901 Belo Horizonte-MG, Brazil

11:45am - 12:05pm

High throughput approach to prepare high-density microcrystals in lipidic cubic phase for serial crystallography and fragment screening

Isabel Moraes1, Danny Axford2, Agata Butryn2, Pierre Aller2, Tristan Kwan1, Peter J Judge3

1National Physical Laboratory, Teddington, UK; 2Diamond Light Source, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK; 3Biochemistry Department, University of Oxford, South Parks Road, Oxford, OX1 3QU, UK

12:05pm - 12:25pm

Fragment-based development of bacterial DsbA inhibitors as novel anti-virulence agents

Geqing Wang1, Wesam Alwan2, Matthew Bentley2, Biswaranjan Mohanty2, Bradley Doak2, Rabeb Dhouib3, Makrina Totsika3, Benvenuto Capuano2, Peter Scammells2, Jennifer Martin4, Martin Scanlon2, Begoña Heras1

1Department of Biochemistry and Genetics, La Trobe Institute for Molecular Science, La Trobe University, Bundoora, VIC, 3086, Australia; 2Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, VIC, 3052, Australia; 3Institute of Health and Biomedical Innovation, Queensland University of Technology, Kelvin Grove, QLD, 4059; 4Griffith Institute for Drug Discovery, Griffith University, Nathan, QLD, 4111, Australia

12:25pm - 12:45pm

Efficiently from Library to Hit – Crystallographic Fragment Screening in Berlin via Structurally Diverse Compound Libraries

Jan Wollenhaupt1, Tatjana Barthel1, Alexander Metz2, Gustavo M.A. Lima3, Dirk Wallacher4, Elmir Jagudin3, Tobias Krojer3, Christian G. Feiler1, Uwe Mueller1, Gerhard Klebe2, Manfred S. Weiss1

1Helmholtz-Zentrum Berlin, Macromolecular Crystallography; 22 Philipps-Universität Marburg, Institute of Pharmaceutical Chemistry, Drug Design Group; 3MAX IV Laboratory, BioMAX; 4Helmholtz-Zentrum Berlin, Department Sample Environment

2:45pm - 5:10pmMS-100: Stimuli-responsive crystalline compounds
Location: Club B
Session Chair: Chiara Massera
Session Chair: Ivan Halasz

Invited: Tomce Runcevski (USA)Helena Shepherd (UK) 

2:45pm - 2:50pm

Introduction to session

Chiara Massera, Ivan Halasz

2:50pm - 3:20pm

Structural Insights into the Temperature-induced Color Changes of [(CH3)2NH2]2NiCl4

Tomce Runcevski

Southern Methodist University, Dallas, United States of America

3:20pm - 3:50pm

Smart Molecular Materials: Synthesis, Structure and Properties

Helena Shepherd

University of Kent, Canterbury, United Kingdom

3:50pm - 4:10pm

Ultra-Fast Rotors and Light Emitting Ligands in Metal-Organic Frameworks

Angiolina Comotti, Silvia Bracco, Jacopo Perego, Charl X. Bezuidenhout, Sergio Piva, Piero Sozzani

University of Milano Bicocca, Milano, Italy

4:10pm - 4:30pm

Shape-memory effects in molecular crystals

Ejaz Ahmed1, Durga Prasad Karothu1, Mark Warren2, Pance Naumov1

1New York University, Abu Dhabi, United Arab Emirates; 2Diamond Light Source, Didcot, Oxfordshire, OX11 0DE, United Kingdom

4:30pm - 4:50pm

Low-power photo-carving of dye-volatile cocrystals: The sublime cutting edge of light-responsive materials

Tristan Hermann Borchers, Filip Topic, Tomislav Friščić, Christopher John Barrett

McGill University, Montréal, Canada

4:50pm - 5:10pm

Crystal locomotion driven by photo-triggered phase transition

Yuki Hagiwara1, Akifumi Takanabe1, Toru Asahi1,2, Hideko Koshima2

1Graduate school of Advanced Science and Engineering, Waseda University, Tokyo, Japan; 2Research Organization for Nano & Life Innovation, Waseda University, Tokyo, Japan


Contact and Legal Notice · Contact Address:
Privacy Statement · Conference: IUCr 2021 | August 14 - 22, 2021 | Prague, Czech Republic
Conference Software - ConfTool Pro 2.8.97+TC+CC
© 2001–2022 by Dr. H. Weinreich, Hamburg, Germany