Conference Agenda

Overview and details of the sessions of this conference. Please select a date or location to show only sessions at that day or location. Please select a single session for detailed view (with abstracts and downloads if available).

Please note that all times are shown in the time zone of the conference. The current conference time is: 1st Nov 2024, 12:45:26am CET

 
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Session Overview
Location: Club B
50 1st floor
Date: Sunday, 15/Aug/2021
10:20am
-
12:45pm
MS-1: Structural bioinformatics
Location: Club B
Chair: Janusz Marek Bujnicki
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 Miao



10:55am - 11:25am

A nucleic acid structural alphabet and conformational analyses at dnatco.datmos.org

Bohdan Schneider



11:25am - 11:45am

Applications of residue contact predictions in structural biology.

Filomeno Sanchez Rodriguez, Ronan Keegan, Melanie Vollmar, Gwyndaf Evans, Daniel Rigden



11:45am - 12:05pm

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

Sergei Grudinin, Anne Martel, Sylvain Prevost



12:05pm - 12:25pm

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

Nicholas M Pearce, Piet Gros



12:25pm - 12:45pm

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

Janusz Marek Bujnicki

2:45pm
-
5:10pm
MS-10: Structural biology of eukaryotic immune systems
Location: Club B
Chair: Bostjan Kobe
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 Liu, Chuanping Wang, Jie Yang, Tsan Sam Xiao



3:20pm - 3:50pm

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

Raoul Olivier Martin, Tiancong Qi, Haibo Zhang, Furong Liu, Miles King, Claire Toth, Eva Nogales, Brian Staskawicz



3:50pm - 4:20pm

Structural mechanism of NAD+ cleavage by plant TIR domain

Wen Song



4:20pm - 4:40pm

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

Kim Morrissey, Marcin Wegrecki, Praveena Thirunavukkarasu, Victoria Hansen, Komagal Sivaraman, Sam Darko, Daniel Douek, Jamie Rossjohn, Robert Miller, Jerome Le Nours



4:40pm - 5:00pm

Bacterial lipopolysaccharide recognition by surfactant protein D

Annette K Shrive, Jamie R Littlejohn, Harry M Williams, William Neale, Stacey Collister, Derek Hood, Stefan Oscarson, Jens Madsen, Howard Clark, Trevor J Greenhough



5:00pm - 5:20pm

Molecular basis underpinning metabolite-mediated T-cell immunity

Wael Awad, Geraldine Ler, Jeffrey Y. W. Mak, Jérôme Le Nours, James McCluskey, Alexandra J. Corbett, David P. Fairlie, Jamie Rossjohn

Date: Monday, 16/Aug/2021
10:20am
-
12:45pm
MS-21: Structure, modeling and properties of quasicrystals
Location: Club B
Chair: Michael Engel
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



10:55am - 11:25am

How to determine thermodynamically stable soft matter quasicrystals efficiently?

Priya Subramanian, Daniel Ratliff, Alastair Rucklidge, Andrew Archer



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



11:45am - 12:05pm

Beyond Golay-Rudin-Shapiro

Shelomo Izhaq Ben-Abraham



12:05pm - 12:25pm

Molecular dynamics simulation of complex alloy structures

JungWen Yeh, Kouji Tomita, Yuuta Imanari, Masaya Uchida



12:25pm - 12:45pm

Atomic resolution holography for characterizing the local structure in quasicrystals

Jens R. Stellhorn, Shinya Hosokawa, Koji Kimura, Kouichi Hayashi, Natalie Boudet, Nils Blanc, Gilbert Chahine, Marc de Boissieu

2:45pm
-
5:10pm
MS-26: Solution scattering and combined techniques for biological systems, including component dynamics
Location: Club B
Chair: Frank Gabel
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 Javed, Christine Ebel, Cedric Orelle, Jean-Michel Jault, Anne Martel



3:20pm - 3:50pm

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

Mitsunori Ikeguchi



3:50pm - 4:10pm

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

Greg Hura



4:10pm - 4:30pm

The dynamics and interactions of Scs proteins from Proteus mirabilis

Andrew Whitten, Furlong Emily, Choudhury Hassanul, Kurth Fabian, Duff Anthony, Martin Jennifer



4:30pm - 4:50pm

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

Tomohide Saio, Hiroshi Nakagawa, Soya Hiramatsu, Mizue Asada, Honoka Kawamukai, Toshikazu Nakamura, Koichiro Ishimori



4:50pm - 5:10pm

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

Yunyun Gao, Timothy R. Stachowski, Edward H. Snell, Thomas D. Grant, Arwen R. Pearson

Date: Tuesday, 17/Aug/2021
10:20am
-
12:45pm
MS-34a: Structural biology of enzymes, mechanism and regulation
Location: Club B
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 Wu, Zachary Armstrong, Casper de Boer, Vincent Lit, Gijs Ruijgrok, Uri Barash, Ilanit Boyango, Neta Ilan, Israel Vlodavsky, Hermen S Overkleeft, Gideon J Davies



10:55am - 11:25am

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

Damien Sorigue, Kyprianos Hadjidemetriou, Stéphanie Blangy, Guillaume Gotthard, Pierre Legrand, Didier Nurizzo, Antoine Royant, Catherine Berthomieu, Martin Weik, Tatiana Domratcheva, Klaus Brettel, Martin Vos, Ilme Schlichting, Pavel Muller, Fred Beisson, Pascal Arnoux



11:25am - 11:45am

Structural insights into the enzymatic mechanism of lytic polysaccharide monooxygenases

Flora Meilleur



11:45am - 12:05pm

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

Jose Antonio Manso, Daniela Nunes Costa, Sandra Macedo Ribeiro, Nuno Empadinhas, Pedro Jose Barbosa Pereira



12:05pm - 12:25pm

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

Jorge Ripoll-Rozada, Mafalda Costa, José Antonio Manso, Ana Maranha, Vanessa Miranda, André Sequeira, Maria Rita Ventura, Sandra Macedo-Ribeiro, Nuno Empadinhas, Pedro José Barbosa Pereira



12:25pm - 12:45pm

Time-resolved serial femtosecond crystallography on photoswitchable fluorescent proteins

Kyprianos Hadjidemetriou

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



10:55am - 11:25am

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

Kristina DJINOVIC CARUGO



11:25am - 11:45am

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

Tomáš Kovaľ, Tomáš Kouba, Petra Sudzinová, Jiří Pospíšil, Barbora Brezovská, Jarmila Hnilicová, Hana Šanderová, Martina Janoušková, Michaela Šiková, Petr Halada, Michal Sýkora, Ivan Barvík, Jiří Nováček, Mária Trundová, Jarmila Dušková, Tereza Skálová, URee Chon, Katsuhiko S. Murakami, Libor Krásný, Jan Dohnálek



11:45am - 12:05pm

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

Andrey Gruzinov, Martin Schroer, Clement Blanchet, Karen Manalastas-Cantos, Alexey Kikhney, Nelly Hajizadeh, Florian Wieland, Florian Schulz, Daniel Franke, Cy Jeffries, Dmitri Svergun



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 Martin, Kimberley H Gibson, Felipe Trajtenberg, Megan R Brady, Elsio A Wunder, Mathieu Picardeau, Ariel Mechaly, Albert I Ko, Charles V Sindelar, Alejandro Buschiazzo



12:25pm - 12:45pm

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

Yuri Zgadzay, Olga Kolosova, Artem Stetsenko, Konstantin Usachev, Shamil Validov, Andrey Rogachev, Albert Guskov, Marat Yusupov

2:45pm
-
5:10pm
MS-51: Molecular magnets and metal-organic frameworks including quantum crystallography approaches
Location: Club B
Chair: Jozef Kozisek
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 Nemec, Ondrej Frantisek Fellner, Lubomír Havlíček, Radovan Herchel



3:20pm - 3:50pm

Quantum crystallography of systems with agostic interactions

Lorraine Andrade Malaspina, Simon Grabowsky



3:50pm - 4:10pm

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

Emil Andreasen Klahn, Andreas Munch Thiel, Iurii Kibalin, Arsen Gukasov, Jacob Overgaard



4:10pm - 4:30pm

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

AKASHDEEP NATH, SURYAKANTA TANTY, VENNAPUSA SIVARANJANA REDDY, SUKHENDU MANDAL



4:30pm - 4:50pm

Magnetism of 2D Thiocyanates

Matthew James Cliffe, Madeleine Geers, Laura Cañadillas Delgado, Euan Bassey



4:50pm - 5:10pm

High-Pressure Studies of Single-Molecule Magnets

Andreas Munch Thiel, Marie Steenberg Norre, Jacob Overgaard

Date: Thursday, 19/Aug/2021
10:20am
-
12:45pm
MS-60: Composite and incommensurate modulated crystals: structural and physical properties
Location: Club B
Chair: Sylvain Ravy
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 Skinner, Cheng Li, Stevin Pramana



10:55am - 11:25am

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

Vincent Jacques



11:25am - 11:45am

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

Hagen Poddig, Kati Finzel, Thomas Doert



11:45am - 12:05pm

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

Petr Veřtát, Ladislav Straka, Hanuš Seiner, Alexei Sozinov, Milan Klicpera, Oscar Fabelo, Oleg Heczko



12:05pm - 12:25pm

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

Arianna Minelli, Elen Duverger-Nedellec, Alain Pautrat, Olivier Pérez, Marc De Boissieu, Marek Mihalkovic, Alexei Bosak, Andrew Goodwin



12:25pm - 12:45pm

Ba10Y6Ti4O27 an aperiodic oxide with an unusually low thermal conductivity.

John Bleddyn Claridge

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

SIG - 5

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

LAURA CHAIX, RAFIK BALLOU, VIRGINIE SIMONET



3:20pm - 3:50pm

Peculiar commensurate spin density wave in CeAuSb2 under uniaxial stress

Fabio Orlandi, Richard Waite, Dmitry Sokolov, Raquel A. Ribeiro, Paul C. Canfield, Pascal Manuel, Dimitry D. Khalyavin, Clifford W. Hicks, Stephen M. Hayden



3:50pm - 4:10pm

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

Henrik Friedrich Thoma, Vladimir Hutanu, Georg Roth, Manuel Angst



4:10pm - 4:30pm

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

Dan Porter



4:30pm - 4:50pm

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

Artem Vaulin, Nikolay Baranov, Alexander Prekul, Takanori Tsutaoka, Andey Gubkin

Date: Friday, 20/Aug/2021
10:20am
-
12:45pm
MS-79(69b): Complex structures of minerals and inorganic materials
Location: Club B
Chair: Marie Colmont
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 Gajda, Dongzhou Zhang, Jan Parafiniuk, Przemysław Dera, Krzysztof Woźniak



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



11:25am - 11:45am

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

Marcin Stachowicz, Roman Gajda, Krzysztof Woźniak



11:45am - 12:05pm

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

Jennifer Readman



12:05pm - 12:25pm

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

Palmerina González-Izquierdo, Oscar Fabelo, Imanol de Pedro del Valle, María Teresa Fernández-Díaz, Laura Canadillas-Delgado, Garikoitz Beobide, Manuel Sánchez Andújar

2:45pm
-
5:10pm
MS-88: Quantum crystallography research
Location: Club B
Chair: Yu-Sheng Chen
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



3:20pm - 3:50pm

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

Sophie Canton



3:50pm - 4:10pm

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

Piotr Łaski, Jakub Drapała, Radosław Kamiński, Krzysztof Durka, Katarzyna Natalia Jarzembska



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



4:30pm - 4:50pm

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

Anna Malgorzata Krawczuk, Mariusz Mitoraj



4:50pm - 5:10pm

Testing various variants of Hirshfeld atom like refinement.

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

Date: Saturday, 21/Aug/2021
10:20am
-
12:45pm
MS-89: Fragment Screening, LCP, and Automation
Location: Club B
Chair: Alice Douangamath
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



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



11:25am - 11:45am

Using sound pulses to solve the crystal harvesting bottleneck

Yasmin Samara, Haley Brennan, Liam McCarthy, Mary Bollard, Denise Laspina, Jakub Wlodek, Stefanie Campos, Ramya Natarajan, Kazimierz Gofron, Sean McSweeney, Alexei Soares, Ludmila Leroy



11:45am - 12:05pm

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

Isabel Moraes, Danny Axford, Agata Butryn, Pierre Aller, Tristan Kwan, Peter J Judge



12:05pm - 12:25pm

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

Geqing Wang, Wesam Alwan, Matthew Bentley, Biswaranjan Mohanty, Bradley Doak, Rabeb Dhouib, Makrina Totsika, Benvenuto Capuano, Peter Scammells, Jennifer Martin, Martin Scanlon, Begoña Heras



12:25pm - 12:45pm

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

Jan Wollenhaupt, Tatjana Barthel, Alexander Metz, Gustavo M.A. Lima, Dirk Wallacher, Elmir Jagudin, Tobias Krojer, Christian G. Feiler, Uwe Mueller, Gerhard Klebe, Manfred S. Weiss

2:45pm
-
5:10pm
MS-100: Stimuli-responsive crystalline compounds
Location: Club B
Chair: Chiara Massera
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



3:20pm - 3:50pm

Smart Molecular Materials: Synthesis, Structure and Properties

Helena Shepherd



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



4:10pm - 4:30pm

Shape-memory effects in molecular crystals

Ejaz Ahmed, Durga Prasad Karothu, Mark Warren, Pance Naumov



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



4:50pm - 5:10pm

Crystal locomotion driven by photo-triggered phase transition

Yuki Hagiwara, Akifumi Takanabe, Toru Asahi, Hideko Koshima


 
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