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: 28th Mar 2024, 09:33:28am CET

 
Filter by Area or Type of Session 
Only Sessions at Date / Time 
 
 
Session Overview
Date: Sunday, 15/Aug/2021
9:00am
-
9:50am
KN-1: Quantum Crystallography: Past, Present, and Future
Location: Terrace 2A
Chair: Krzysztof Wozniak

Dylan Jayatilaka

 

Quantum crystallography: past, present, and future

Dylan Jayatilaka

KN-2: The symbiosis of cryo-EM and X-ray crystallography in structure determination of large macromolecular systems
Location: Terrace 2B
Chair: Marcin Nowotny

Holger Stark

 

Atomic resolution structure determination by cryo-EM – where are the limits?

Holger Stark

KN-3: High Pressure Crystallography Unlimited
Location: Club A
Chair: Arthur Haozhe Liu

 Leonid Dubrovinsky

 

High pressure crystallography unlimited

Leonid Dubrovinsky

 
9:50am
-
10:20am
Morning break 1: Exhibition, posters, coffee/tea
Location: Exhibition and poster area
10:20am
-
12:45pm
MS-1: Structural bioinformatics
Location: Club B
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

MS-2: Validation of cryoEM structures and maps
Location: Club A
Chair: Jose-Maria Carazo
Chair: Elena Orlova

Invited: Florence Tama (Japan), Pavel Afonine (USA), G. Kleywegt (Germany)

 
10:20am - 10:50am

Protein hydrogen bond parameters as a new validation tool

Pavel Afonine, Oleg Sobolev, Nigel Moriarty, Yanting Xu, Thomas Terwilliger, Paul Adams



10:50am - 11:20am

Integrative modeling to characterize structure and dynamics of biomolecules

Florence Tama



11:20am - 11:50am

Community recommendations on validating cryo-EM models and data

Gerard Kleywegt



11:50am - 12:05pm

Cryo-EM Validation Metrics in EMDA

Rangana Warshamanage, Keitaro Yamashita, Garib N. Murshudov



12:05pm - 12:20pm

FSC-Q: A method for quality analysis of cryoEM-derived models

Erney Ramírez-Aportela, David Maluenda, Yunior C. Fonseca, Pablo Conesa, Roberto Marabini, Carlos Oscar S. Sorzano, Jose M. Carazo



12:20pm - 12:35pm

Outcomes from EMDataResource model challenges

Catherine Lawson, Andriy Kryshstafovych, Wah Chiu



12:35pm - 12:50pm

Quantifiying resolvability of atomic features in cryo-EM maps using Q-scores

Greg Pintilie, Michael Schmid, Wah Chiu

MS-3: Crystallographic approaches for designing new framework materials (including post-synthetic modification)
Location: 223-4
Chair: Yue-Biao Zhang
Chair: Sergei Alexandrovich Sapchenko
 
10:20am - 10:25am

Introduction to session

Yue-Biao Zhang, Sergei Alexandrovich Sapchenko



10:25am - 10:55am

From positive to colossal negative thermal expansion in a novel family of bimetallic imidazolates

Sanja Burazer, Lukáš Horák, Yaroslav Filinchuk, Milan Dopita, Radovan Černý, Jasminka Popović



10:55am - 11:25am

Solvent-dependent phases and phase transformations of a family of 2D halogen-bonded networks

Thomas Michael Roseveare, Conor Wilde, Vivien Csonka, Lee Brammer



11:25am - 11:45am

Structural features of the formation of Hydrogen bonded Organic Frameworks

Petra Bombicz, Laura Bereczki, Nóra V. May, Roberta Palkó, Tamás Holczbauer



11:45am - 12:05pm

Preferences of Chirality and Polarity in Triglycine sulfate Crystals

Yukana Terasawa, Toshio Kikuta, Masaaki Ichiki, Sota Sato, Kazuhiko Ishikawa, Toru Asahi



12:05pm - 12:25pm

Solid-state isolation of reactive complexes in a metal-organic framework matrix

Ricardo PERALTA, Michael HUXLEY, Jorge ALBALAD, Christian DOONAN, Christopher SUMBY



12:25pm - 12:45pm

Improvement of precision and sensitivity in refinement of crystal structure factors using zone-axis and Bragg-excited CBED patterns

Bikas Aryal, Daisuke Morikawa, Kenji Tsuda, Masami Terauchi

MS-4: Quantum crystallography challenges and newest accomplishments
Location: Club C
Chair: PIERO MACCHI
Chair: Dietmar Stalke

Invited: Alessandro Genoni (France), Nicolas Claiser (France)

 
10:20am - 10:25am

Introduction to session

Pierro Macchi, Dietmar Stalke



10:25am - 10:55am

Multi-determinant X-ray restrained wavefunction approaches

Alessandro Genoni



10:55am - 11:25am

Spin resolved charge density and wave function refinements: the Mollynx/MoPro software

Mohamed SOUHASSOU, Iurii KIBALIN, Ariste Bolivard VOUFACK, Peter BLAHA, Claude LECOMTE, Nicolas CLAISER



11:25am - 11:45am

N-representable one-electron reduced density Matrices reconstruction at non-zero temperatures.

Yoann Levis Launay, Jean-Michel Gillet



11:45am - 12:05pm

Accurate refinement of hydrogen atoms positions through a quantum mechanical embedding scheme based on extremely localized molecular orbitals

Giovanni Macetti, Erna Katharina Wieduwilt, Alessandro Genoni



12:05pm - 12:25pm

Relativistic Hirshfeld atom refinement of organo-gold(I) and organo-mercury(II) compounds.

Sylwia Pawlędzio, Maura Malinska, Florian Kleemiss, Simon Grabowsky, Krzysztof Woźniak

MS-5a: Crystal structure prediction
Location: Terrace 2A
Chair: Qiang Zhu

Invited: Ivan Kruglov (Russia), Graeme Day (UK)

 
10:20am - 10:25am

Introduction to session

Qiang Zhu, Rajeev Ahuja



10:25am - 10:55am

T-USPEX - novel method for crystal structure prediction at finite temperatures

Ivan Kruglov, Alexey Yanilkin, Artem Oganov



10:55am - 11:25am

Functional materials exploration through evolutionary searching and large-scale crystal structure prediction

Graeme M Day, Josh E. Campbell, Chi Y. Cheng



11:25am - 11:45am

Design of metal-organic frameworks: from theoretical structure and reactivity predictions to mechanochemical synthesis and screening

Yizhi Xu, James Darby, Joseph Marrett, Hatem Titi, Tomislav Friščić, Andrew Morris, Mihails Arhangelskis



11:45am - 12:05pm

CCDCGAN: Deep learning prediction of crystal structures

Hongbin Zhang, Teng Long, Yixuan Zhang, Nuno Fortunato, Chen Shen, Oliver Gutfleisch



12:05pm - 12:25pm

Computational design and prediction of solid-state properties of metal-organic frameworks

Mihails Arhangelskis, Yizhi Xu, James P. Darby, Novendra Novendra, Joseph M. Marrett, Athanassios D. Katsenis, Hatem M. Titi, Andrew J. Morris, Tomislav Friščić, Alexandra Navrotsky



12:25pm - 12:45pm

Computational search for new high-TC superconductors based on lanthanoid and actinoid hydrides at moderate pressures

Alexander Kvashnin, Dmitrii Semenok, Ivan Kruglov, Artem Oganov

MS-6: Application of electron crystallography to functional materials
Location: Terrace 2B
Chair: Holger Klein
Chair: Karla Balzuweit

Invited: Mauro Gemmi (Italy), Maria Roslova (Germany)

 
10:20am - 10:25am

Introduction to session

Holger Klein, Karla Balzuweit



10:25am - 10:55am

3D electron diffraction on nanoparticles with a complex structure.

Mauro Gemmi, Enrico Mugnaioli, Roman Kaiukov, Stefano Toso, Luca De Trizio, Liberato Manna



10:55am - 11:25am

Reliable structure determination of K-intercalated RuCl3 nanoflakes by 3D electron crystallography and multivariate analysis of fused EELS and EDX spectrum images

M. Roslova, T. Thersleff, E. Vinokurova, S. Avdoshenko, A. Isaeva



11:25am - 11:50am

3D-ΔPDF from electron diffraction data

Ella Mara Schmidt, Yasar Krysiak, Paul Benjamin Klar, Lukas Palatinus, Reinhard B. Neder, Andrew L. Goodwin



11:50am - 12:15pm

Electron diffraction for the promotion of stable and green metal-organic frameworks

Erik Svensson Grape, Tania Hidalgo, Patricia Horcajada, Ilich A. Ibarra, A. Ken Inge



12:15pm - 12:40pm

Crystal structure of the Al78Mn17.5Pt4.5 phase as revealed by electron crystallography

Louisa Meshi, Rimon Tamari, Benjamin Grushko

MS-7: High troughput vs. careful planning: How to get the best data?
Location: Club H
Chair: John Richard Helliwell
Chair: Selina Lea Sophie Storm

Invited: Danny Axford (UK), Aina Cohen (USA)

 
10:20am - 10:25am

Introduction to session

John Richard Helliwell, Selina Lea Sophie Storm



10:25am - 10:55am

Next-generation Automation and Remote-access Crystallography

Aina Cohen



10:55am - 11:25am

Strength in Numbers: Exploiting the space between single crystal oscillation and serial femtosecond crystallography

Danny Axford, Sam Horrell, Robin Leslie Owen



11:25am - 11:45am

Towards High-Throughput Autonomous Infrared Spectromicroscopy

Petrus Zwart, Liang Chen, Marcus Noack, Steven Lee, Patricia Valdespino Castillo, Hoi-Ying Holman



11:45am - 12:05pm

Strategy in the age of 360° sweeps

Andreas Förster, Marcus Müller, Clemens Schulze-Briese



12:05pm - 12:25pm

Exploring the mechanism of elastically flexible crystals by automatic analysis

Amy Jayne Thompson, Jason Price, Kate Smith, Jack Clegg



Finding the optimal resolution cutoff with PAIREF

Martin Malý, Kay Diederichs, Jan Stránský, Kristýna Adámková, Tereza Skálová, Jan Dohnálek, Petr Kolenko

MS-8: Social media and new frontiers for spreading crystallographic
Location: Club D
Chair: Andrea Ienco
Chair: Helen Maynard-Casely

Invited: Delphine Chenevier (France), Rhiannon Morris (Australia)

 
10:20am - 10:25am

Introduction to session

Andrea Ienco, Helen Maynard-Casely



10:25am - 10:55am

Humanising science to reach new audience

Delphine CHENEVIER



10:55am - 11:25am

Using social media to make crystallography accessible

Rhiannon Morris



11:25am - 11:45am

Using social media to share the wonders of crystallography - perspectives from a structural database

Ilaria Gimondi, Yinka Olatunji-Ojo, Zainab Abdulali, Ana Machado, Sophie Bryant, Suzanna Ward



11:45am - 12:05pm

Memes: a new avenue for spreading crystallographic knowledge for the next generation

Sneh Patel, Martin Spasovski, Andrew Chan, Dana Goodacre, Timothy Christopher, Rosanna Rov, Mark Smith, Ryan Silk, Tilo Söhnel



12:05pm - 12:25pm

The Building Blocks of Battery Technology: Inspiring the next generation of battery researchers

Elizabeth Helen Driscoll, Ruth Patchett, Emily Hayward, Paul Anderson, Emma Kendrick, Peter Raymond Slater



12:25pm - 12:45pm

Social media for the growth of a scientific community: the case of the Italian Young Crystallographers Group

Paolo Pio Mazzeo

SMS-1: Session in the memory of An-Pang Tsai: from quasicrystals to catalysis
Location: 221-2
Chair: Marc de Boissieu
Chair: Yasushi Ishii
 
10:20am - 10:25am

Introduction to session

Marc de Boissieu, Yasushi Ishii



10:25am - 10:45am

An-Pang Tsai: an exceptional career from quasicrystals to catalysis

Marc de Boissieu



10:45am - 11:15am

Structure of Tsai-type icosahedral quasicrystals

Hiroyuki Takakura



11:15am - 11:45am

Heritage from Professor An Pang Tsai to the research field of metallic catalysis materials

Satoshi KAMEOKA



11:45am - 12:05pm

An Pang Tsai – a chemist

Yuri Grin



12:05pm - 12:25pm

Epitaxial Thin Films on Tsai-type Quasicrystals

Hem Raj Sharma, Sam Coates, Sanger Hars, Ronan McGrath



12:25pm - 12:45pm

An-Pang Tsai, a scientist, inspirator and friend

Sven Lidin, Julia Maria Hübner

             
12:45pm
-
2:45pm
ECA-0: ECA EC meeting
Chair: Udo Heinemann
Chair: Arie van der Lee

ECA EC meeting

Lunch 1: Exhibition, posters, lunches
Location: Exhibition and poster area
1:30pm
-
2:30pm
CS-1: Commercial session: Bruker / Incoatec
Location: Terrace 2A
Chair: Martin Adam
Chair: Joerg Wiesmann

60 min company presentation

2:45pm
-
3:45pm
MS-5b: Crystal structure prediction
Location: 223-4
Chair: Qiang Zhu
Chair: Rajeev Ahuja
 
2:45pm - 3:05pm

Le mieux est l'enemi du bon; homology modelling with Phyre2 in a deep learning world

Harold R. Powell, Michael J.E. Sternberg, Lawrence A. Kelley



3:05pm - 3:25pm

Prediction of the atomic structure of two-dimensional materials on substrates

Arslan B. Mazitov, Artem R. Oganov



3:25pm - 3:45pm

Nucleating different coordination in crystal under pressure: Study of B1-B2 transition in NaCl by metadynamics

Matej Badin, Roman Martoňák

2:45pm
-
5:10pm
MS-09: Structure guided drug design and antibiotic resistance targets
Location: Club A
Chair: Begoña Heras
Chair: Anton V. Zavialov

Invited: Vibha Gupta (India), Jade Forwood (Australia)

 
2:45pm - 2:50pm

Introduction to session

Begoña Heras, Anton V. Zavialov



2:50pm - 3:20pm

Understanding viral host interactions that modulate nuclear transport and innate immunity

S. Tsimbalyuk, K.M. Smith, M.R. Edwards, J. Batra, T.P. Soares da Costa, D. Aragao, C.F. Basler, J.K. Forwood



3:20pm - 3:50pm

Novel targets in old rouges: Integrative structural biology approach for discovery of natural product inhibitors

Vibha Gupta, Monika Antil, Sunita Gupta, Deepali Verma, Juhi Mathur



3:50pm - 4:10pm

The structure of the ABC transporter PsaBC shows that bacterial manganese import is achieved by unique architectural features that are conserved across the kingdoms of life.

Stephanie L. Neville, Jennie Sjöhamn, Jacinta A. Watts, Hugo MacDermott-Opeskin, Stephen J. Fairweather, Katherine Ganio, Alex Carey Hulyer, Andrew J. Hayes, Aaron P. McGrath, Tess. R. Malcolm, Mark R. Davies, Norimichi Nomura, Iwata So, Megan L. O’Mara, Christopher A. McDevitt, Megan J. Maher



4:10pm - 4:30pm

Uncovering the structures and mechanisms for the largest group of bacterial surface virulence factors.

Jason Paxman, Julieanne Vo, Gabriella Martínez Ortiz, Makrina Totsika, Alvin Lo, Lilian Hor, Santosh Panjikar, Mark Schembri, Begoña Heras



4:30pm - 4:50pm

Inhibiting, stabilising and probing the function of the Retromer endosomal trafficking complex through the novel macrocyclic peptides

Kai-En Chen, Qian Guo, Timothy A. Hill, Yi Cui, Amy K. Kendall, Natalya Leneva, Zhe Yang, David P. Fairlie, Hiroaki Suga, Lauren P. Jackson, Rohan D. Teasdale, Toby Passioura, Brett M. Collins



4:50pm - 5:10pm

Structural and mechanistic studies on carbapenem-hydrolysing class D serine β-lactamases leading to improved inhibitor design

Clyde Smith, Nichole Stewart, Marta Toth, Sergei Vakulenko

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

MS-11: Ab initio powder structure analysis for polymorphism and phase transformation studies with pharmaceutical applications
Location: Club D
Chair: Martin U. Schmidt
Chair: Fabia Gozzo

Invited: Kenneth Harris (UK), Jim Kaduk (USA)

 
2:45pm - 2:50pm

Introduction to session

Martin U. Schmidt, Fabia Gozzo



2:50pm - 3:20pm

Crystal Structures of Large-Volume Commercial Pharmaceuticals

James A Kaduk, Ryan L Hodge, Nicholas C Boaz, Amy M Gindhart, Thomas N Banton



3:20pm - 3:50pm

Structure determination from powder X-ray diffraction data augmented by complementary techniques

Kenneth D. M. Harris



3:50pm - 4:10pm

Monitoring polymorphic transition of a cocrystal to a salt using time-resolved X-ray powder diffraction and solid-state nuclear magnetic resonance spectroscopy

Luzia S. Germann, Mihails Arhangelskis, Robin S. Stein, Robert E. Dinnebier, Tomislav Friščić



4:10pm - 4:30pm

Mechanism elucidation of Stepwise dehydration of pharmaceutical hydrate crystals by structure determination from powder diffraction data

Hidehiro Uekusa, Akiko Egami, Hironaga Oyama, Akiko Sekine



4:30pm - 4:50pm

Structure determination of racemic trichlormethiazide from powder diffraction data

Analio Jose Dugarte Dugarte, Robert Toro, Jacco van de Streek, Jose Antonio Henao, Graciela Diaz de Delgado, Jose Miguel Delgado



4:50pm - 5:10pm

Difficult structures of organic molecules and how to solve them

Marcus Müller, Dubravka Sisak Jung

MS-12: Quantum crystallographic studies on intra/inter-molecular interactions
Location: Club H
Chair: Anna Maria Makal
Chair: Chérif F. Matta

Invited: Jacob Overgaard (Denmark), Benoit Guillot (France)

 
2:45pm - 2:50pm

Introduction to session

Anna Maria Makal, Chérif F. Matta



2:50pm - 3:20pm

Beyond multipolar pseudoatom transferability: accounting for intermolecular polarization effects in protein-ligand complexes.

Theo Leduc, Christian Jelsch, Benoit Guillot



3:20pm - 3:50pm

Using advanced X-ray and neutron diffraction techniques in single molecule magnets research

Jacob Overgaard, Emil Damgaard-Møller, Lennard Krause, Iurii Kibalin, Emil Andreasen Klahn



3:50pm - 4:10pm

Use of transferrable multipoles to extend the range of X-ray charge density study to variable-temperature and high pressure

Krešimir Molčanov, Valentina Milašinović, Anna Krawczuk, Nikita Bogdanov, Boris Zahkarov, Elena Boldyreva, Christian Jelsch



4:10pm - 4:30pm

NCI-ELMO: towards a more quantitative description of non-covalent interactions in macromolecules

Erna Katharina Wieduwilt, Rubén Laplaza, Giovanni Macetti, David Arias-Olivares, Francesca Peccati, Julia Contreras-García, Alessandro Genoni



4:30pm - 4:50pm

Organic eutectics: characterization, microstructural evolution, and properties.

Titas Pramanik, Ashish Anand, Janaky Sunil, Anjana Joseph, Chandrabhas Narayana, Somnath Dutta, Tayur N. Guru Row



4:50pm - 5:10pm

Strength and nature of host-guest interactions in metal-organic frameworks from a quantum chemical perspective

Michelle Ernst, Ganna Gryn'ova

MS-13: Porous framework materials for gas adsorption/separation
Location: Club C
Chair: Angiolina Comotti
Chair: Ryotaro Matsuda

Invited:  Michael  Zaworotko (Ireland) , Catharine Esterhuysen (South Africa)

 
2:45pm - 2:50pm

Introduction to session

Angiolina Comotti, Ryotaro Matsuda



2:50pm - 3:20pm

Crystal Engineering of Ultramicroporous Materials

Michael John Zaworotko



3:20pm - 3:50pm

The role of noncovalent interactions in the properties of porous compounds

Catharine Esterhuysen



3:50pm - 4:10pm

Direct observation of the xenon physisorption process in mesopores by combining in situ Anomalous Small-Angle X‑ray Scattering and X‑ray Absorption Spectroscopy

Armin Hoell, Gericke Eike, Wallacher Dirk, Wendt Robert, Greco Giorgia, Krumrey Michael, Raoux Simone, Mascotto Simone



4:10pm - 4:30pm

Crystal engineered hybrid ultramicroporous materials for single-step ethylene purification from C2-CO2 ternary mixture

Soumya Mukherjee, Michael J. Zaworotko



4:30pm - 4:50pm

Gas adsorption and separation: tuning the channel electrostatics for CO2.

Charl Bezuidenhout, Jacopo Perego, Silvia Bracco, Piero Sozzani



Elucidation of CO2 adsorption process in a bis-pyrazolate based MOF through HR-PXRD

Stephanie Terruzzi, Rebecca Vismara, Simona Galli, Valentina Colombo

MS-14: Perovskites
Location: Terrace 2B
Chair: Chris Ling
Chair: Philip Lightfoot

Invited: James Rondinelli (USA), Joke Hadermann (Belgium)

 
2:45pm - 2:50pm

Introduction to session

Chris Ling, Philip Lightfoot



2:50pm - 3:20pm

Uncovering hidden complexity in oxygen deficient perovskites

Maria Batuk, Daphne Vandemeulebroucke, Joke Hadermann



3:20pm - 3:50pm

Understanding the thermal expansion in layered perovskite chalcogenides

James M. Rondinelli



3:50pm - 4:10pm

Octahedral tilting in Prussian blue analogues

Hanna L. B. Boström, William R. Brant, Anthony E. Phillips



4:10pm - 4:30pm

Evidence for pressure induced ‘morphotropic’, octahedral tilt and ‘reentrant’ ferroelectric transitions in (Pb0.5Bi0.5)(Ti0.5Fe0.5)O3

Pragya Singh, Chandan Upadhyay, Zuzana KonÔpková, Hanns-Peter Liermann, Dhananjai Pandey



4:30pm - 4:50pm

In situ imaging of ferroelastic domain dynamics in CsPbBr3 perovskite nanowires by nanofocused scanning X‑ray diffraction

Lucas Atila Bernardes Marçal, Eitan Oksenberg, Dmitry Dzhigaev, Susanna Hammarberg, Amnon Rothman, Alexander Björling, Eva Unger, Anders Mikkelsen, Ernesto Joselevich, Jesper Wallentin



4:50pm - 5:10pm

Unraveling the mysterious intermediate state in Zr-rich PbZr1-xTixO3

Nan Zhang, Zheyi An, Marek Pasciak, Hiroko Yokota, Mike Glazer, Zuo-Guang Ye

MS-16: Pre and post publication peer review of crystallographic data
Location: Terrace 2A
Chair: Mariusz Jaskolski
Chair: Anthony Linden

Invited: Stephen K. Burley (USA)Brian McMahon (UK)

 
2:45pm - 2:50pm

Introduction to session

Mariusz Jaskolski, Anthony Linden



2:50pm - 3:20pm

Celebrating the 50th Anniversary of the Protein Data Bank – Prepublication Peer Review and Validation of Small-Molecule Ligands Bound to Proteins and Nucleic Acids

Stephen K. Burley



3:20pm - 3:50pm

Data scrutiny in IUCr journals

Brian McMahon



3:50pm - 4:15pm

Crystallographic review - perspectives from a chemical structural database

Suzanna Ward, Natalie Johnson, Matthew Lightfoot



4:15pm - 4:40pm

How not to publish structural results

Alexander Wlodawer



4:40pm - 5:05pm

Evolution of macromolecular model quality

Dariusz Brzezinski, Zbigniew Dauter, Wladek Minor, Mariusz Jaskolski

 
2:55pm
-
5:55pm
SF-1: Software Fayre 1
Location: 221-2
Chair: Martin Lutz
 
2:55pm - 3:40pm

EMDA - Tools for cryoEM map validation

Rangana Sanjeewa Warshamanage



3:40pm - 4:25pm

MStruct - software for MicroStructure analysis by powder diffraction

Zdeněk Matěj, Milan Dopita



4:25pm - 5:10pm

Advanced tools for charge density refinement/modelling with MoProSuite

Christian Jelsch, Benoit Guillot



5:10pm - 5:55pm

Software tools for flexibility and symmetry analysis of macromolecules

Sergei Grudinin

3:45pm
-
5:15pm
MS-15: Integrative methodologies for novel thin film structures
Location: 223-4
Chair: David Babonneau
Chair: Baerbel Krause

Invited: Jolien Dendooven (Belgium), Byeongdu Lee (USA)

 
3:45pm - 3:50pm

Introduction to session

David Babonneau, Baerbel Krause



3:50pm - 4:20pm

In situ study of noble metal atomic layer deposition processes using grazing incidence small angle X-ray scattering

Jolien Dendooven, Eduardo Solano, Ji-Yu Feng, Ranjith K. Ramachandran, Matthias M. Minjauw, Michiel Van Daele, Alessandro Coati, Daniel Hermida-Merino, Christophe Detavernier



4:20pm - 4:50pm

Symmetry-breaking in double gyroid block copolymer film

Seungyun Jo, Haedong Park, Taesuk Jun, Kwangjin Kim, Hyunsoo Jung, Sungmin Park, Byeongdu Lee, Seungwoo Lee, Du Yeol Ryu



4:50pm - 5:10pm

Growth studies of thin films with total scattering in real time

Martin Roelsgaard, Ann-Christin Dippel, Bo Brummerstedt Iversen

5:10pm
-
6:10pm
Afternoon break 1: Poster session A1, exhibition, coffee/tea
Location: Exhibition and poster area
Poster - 01 Bioinformatics: Structural bioinformatics
Chair: Jiri Cerny
Chair: Bohdan Schneider
Chair: Janusz Marek Bujnicki

 

 

Poster session abstracts

Radomír Kužel



Exploiting new generation ab initio and homology models from databases for MR

Adam J Simpkin, Jens M H Thomas, Ronan M Keegan, Daniel J Rigden



The analysis of CH-π interaction in protein–carbohydrate binding

Josef Houser, Stanislav Kozmon, Deepti Mishra, Zuzana Hammerova, Michaela Wimmerova, Jaroslav Koca



On the role of CO…CO interactions in the classification of beta-turns.

Consiglia Tedesco, Nancy D'Arminio, Valentina Ruggiero, Giovanni Pierri, Anna Marabotti



Structural Characterization of missense mutation identified in BRCA2 using Comparative Biophysical and Dynamics Studies

Mudassar Ali Khan, Mohd. Quadir Siddiqui, Ashok K Varma



De novo detection of symmetry in cryo-EM density maps

Michal Tykač, Jiří Černý, Garib N. Murshudov



PISACov: Expanding jsPISA with evolutionary covariance data to better determine protein quaternary state from a crystal structure

José Javier Burgos-Mármol, Ronan M. Keegan, Eugene Krissinel, Daniel J. Rigden



PDBe-KB: a community-driven resource for structural and functional annotations

Mihaly Varadi, PDBe-KB Consortium



EvoDock: Optimization of protein-ligand binding interfaces

Maximilian Edich, Marcel Friedrichs



Effects of mutations in the NMDA receptor GluN1 subunit on binding and dynamics: a computational approach

Zheng Chen, W. Bret Church, Karine Bastard, Anthony P. Duff, Thomas Balle



Base pairs and their higher order structures

Małgorzata Cabaj, Paulina Dominiak



The rotag library: generating protein structure-specific side-chain rotamer libraries

Algirdas Grybauskas, Saulius Gražulis



Patterson positivity combined with statistical matching can estimate unobserved intensities

Anders Kadziola



How the point mutation of NPC1 can affect the cholesterol transport efficiency : Molecular dynamics study

HYEJIN YOON, Soonmin Jang, Hyunah Jeong, Hyung Ho Lee



Modeling large protein structures as graphs for automated analysis of their topology

Jan Niclas Wolf, Mariella Zunker, Jörg Ackermann, Ina Koch



Investigation of Furin inhibition to block SARS-CoV-2 spike protein cleavage and Structural stability via molecular docking and molecular dynamics simulations

Jaganathan Ramakrishnan, Archana Chinnamadhu, Kumaradhas Poomani



The first hydration layer around biomolecules is site-specific

Lada Biedermannová, Bohdan Schneider



Probing Protein Structures in Solution by Molecular Dynamics Simulation and Small-Angle X-ray Scattering

Hsiao-Ching Yang, Shang-Wei Lin, Yung-Chi Ge, Ming-Yi Huang, Cheng-Han Yang, Wei-Min Liu, Anthony P. Duff, Chun-Ming Wu, Yi-Kang Lan, An-Chung Su, Yi-Qi Yeh, U-Ser Jeng, Pi-Tai Chou

Poster - 02 Drug design: Drug design
Chair: Begoña Heras
Chair: Anton V. Zavialov

 

 

Poster session abstracts

Radomír Kužel



Fragment Based Drug Discovery of SARS-CoV-2 Main Protease

Weixiao Song, Sen Li, AhWing Edith Chan, Alun Coker



Repurposing an ancient protein core structure: structural studies on FmtA, a novel esterase of Staphylococcus aureus

vikram Dalal, Pramod Kumar, Gaddy Rakhaminov, Aneela Qamar, Xin Fan, Howard Hunter, Shailly Tomar, Dasantila Golemi-Kotra, Pravindra Kumar



Studies of LysSi3, a Gram-negative targeting endolysin with broad bactericidal activity.

Tatyana Prudnikova, Daria V Vasina, Dmitry Loginov, Ivana Kuta Smatanova



Structural insight into the degradation selectivity of C2H2 zinc finger by thalidomide metabolite

Hirotake Furihata, Satoshi Yamanaka, Toshiaki Honda, Norio Shibata, Masaru Tanokura, Tatsuya Sawasaki, Takuya Miyakawa



Structure determination of the motor domain of centromere associated protein E

Asuka Shibuya, Naohisa Ogo, Jun-ichi Sawada, Akira Asai, Hideshi Yokoyama



Structural studies towards the development of an oral main protease (Mpro) inhibitor to treat SARS-CoV-2 infection

Joanne Lemieux, Muhammad Bashir Khan, Arutyunova Arutyunova, Jimmy Lu, James Nieman, D. Lorne Tyrrell, Howard S Young

Poster - 03 Structure prediction: Crystal structure prediction
Chair: Qiang Zhu

 

 

Poster session abstracts

Radomír Kužel



Machine Learning on Experimental Crystal Structures to parametrize Models of the Gibbs Energy in Computational Crystallography

Detlef WM Hofmann, Liudmila LN Kuleshova



Predicting the packing behaviour of porous organic cages

Emma Helen Wolpert, Kim E Jelfs



Come for the drug, stay for the solvent!

Ioana Sovago, Peter Wood



Structural characterization of Cu-tpy-nucleotide ternary complexes

Suma Dilipkumar, Nethaji Munirathinam



CSP: Paracetamol via Grid Search & PSO

Milan Kočí

Poster - 04 Photochemistry: Solid state photo chemistry

 

 

Poster session abstracts

Radomír Kužel



Combined structural and spectroscopic investigations of a series of photo- and thermoswitchable trinitrocobalt(III) coordination compounds in the solid state

Krystyna A. Deresz, Sylwia E. Kutniewska, Radosław Kamiński, Katarzyna N. Jarzembska



Structural characterization and cation distribution of Cr3+ substituted cobalt ferrite

M.A. Islam, M.Z. Ahsan, F.A. Khan



Strain analysis of SiNWs-GQDs core-shell heterostructures

Cosmin Romanitan, Pericle Varasteanu, Antonio Radoi, Cristina Pachiu, Iuliana Mihalache



Resolution of ferrocene and deuterated ferrocene conformations using dynamic vibrational IR spectroscopy

Nicholas Thien Tam Tran, Ryan McEvey Trevorah, Christopher Thomas Chantler, Dominique Appadoo, Feng Wang



MBE growth Monitoring of a single GaAs nanowire by in-situ X-ray nano-diffraction

Ullrich Pietsch, Sayad Mohammad Mostavi Kashani, Jonas Vogel, Arman Davtyan, Danial Bahrami, Ludwig Feigl, Julian Jakob, Philipp Schroth, Tilo Baumbach, Vladimir G. Dubrovskii



Controlled tuning of atomistic structure in functional materials by acoustic standing waves and electric fields

Christian Ludt, Elena Ovchinikova, Anton Kulikov, Dimitri Novikov, Dirk Meyer, Matthias Zschornak



Structure and luminescent properties of KGd1−xEux(MoO4)2 (0≤x≤1)

Svetlana M. Posokhova, Dina V. Deyneko, Bogdan I. Lazoryak, Vladimir A. Morozov



Catalytic development and medical application of transition metal complexes (Re, Co, Cu) containing novel Salicylidene Schiff bases

Hannah van Dyk, Frederick Jacobus Francois Jacobs, Alice Brink



Understanding small rhenium molecules kinetically and structurally in a macromolecular setting

Frederick Jacobus Francois Jacobs, Alice Brink



Excitation energy dependent tunable emission in SrZnO2 nanophosphors

- Manju, Ankush Vij, Anup Thakur



Photocrystallographic studies of novel nickel (II) nitro complex supplemented by IR spectroscopy and multi-temperature XRD experiments

Patryk Borowski, Sylwia Ewa Kutniewska, Radosław Kamiński, Adam Krówczyński, Dominik Schaniel, Katarzyna Natalia Jarzembska



Hybrid halobismuthates: structure and optical properties

Petr A. Buikin, Vitalii Yu. Kotov, Alexander A. Korlyukov, Andrey B. Ilyukhin



The Manipulation Of Metal-Metal Bonding Distances By Variation Of The Size Of N-Substituents On PNP Ligand Systems

Christo van Staden, Hendrik Gideon Visser, Marietjie Schutte-Smith

Poster - 05 MOF: Metal-organic frameworks
Chair: Sergei Alexandrovich Sapchenko
Chair: Yue-Biao Zhang

 

 

Poster session abstracts

Radomír Kužel



Kinetic and thermodynamic control in assembly of rare-earth cyamelurates

Albina Isbjakowa, Vladimir Chernyshev, Viktor Tafeenko, Leonid Aslanov



High pressure, high temperature crystallography of graphite intercalation compounds

Alexandre Courac



Polystyrene modification by cellulose derivative and organoclay

Lorenci Gjurgjaj, Enida Nushi, Altin Mele, Ardita Mele, Dorina Mele, Igli Qoshja



SYNTHESIS, STRUCTURAL STUDY, BIOLOGICAL AND NLO PROPERTIES OF THREE NEW HYBRID COMPOUNDS OF DAPSONE

Amani Hind Benahsene, Lamia Bendjeddou, Rokaya Henchiri, Nasreddine Ennaceur, Samia Zaout



Synthesis and Characterization of ZnMgMOF-74

Juliana Assunção Pereira de Figueiredo, Gabriel Galvani, João Alves, Laise Amorim, Maximiliano Zapata, Carlos Pinheiro



Crystallographic Aspects of the Propanoate Salts

Jan Fábry, Erika Samolová



Kinetics in the gas adsorption process of porous coordination polymers by time-resolved X-ray powder diffraction measurement

Hirotaka Ashitani, Shogo Kawaguchi, Hiroki Ishibashi, Kenichi Otake, Susumu Kitagawa, Yoshiki Kubota



Multi-interactive coordination network featuring a ligand with topologically isolated p-orbitals

Yuki Wada, Hiroyoshi Ohtsu, Pavel M Usov, Masaki Kawano



Large pore isoreticular MOFs as tunable nanoreactors

Christophe M.L. Vande Velde, Rosa Fucci, Pegie Cool



Nalidixic acid-Ca(II) derivatives: discrete complexes and metal-organic frameworks

Vania Andre, Paula C. Alves, Catarina Bravo, Juliana Mota



Multifunctional MOFs Based on Imidazoletricarboxylic Acid for Gas Adsorption, Sensing and Catalysis

Anantharaman Ganapathi



Fluorination and co-doping of ZIF-8 by ball mill grinding for efficient oxygen reduction electrocatalysis

Max Rautenberg, Marius Gernhard, Christina Roth, Franziska Emmerling



Controlling nanoparticle synthesis derived from bimetallicmetal-organic frameworks

Zhihengyu Chen, Zhijie Chen, Omar Farha, Karena W. Chapman

Poster - 06 Perovskites: Perovskites
Chair: Philip Lightfoot
Chair: Chris Ling

 

 

Poster session abstracts

Radomír Kužel



Recognition of domain patterns using high-resolution single crystal X-ray diffraction

Semën Gorfman



Suppression mechanism of the ferroelectric polarization in multiferroic tetragonal perovskiteSr1/2Ba1/2MnO3

Daisuke Okuyama, Kunihiko Yamauchi, Hideaki Sakai, Yasujiro Taguchi, Yoshinori Tokura, Kunihisa Sugimoto, Taku J Sato, Tamio Oguchi



Distortion mode anomalies at TMIT = TNin bulk PrNiO3

Y. Maximilian Klein, Dariusz. J. Gawryluk, Tian Shang, Denis Sheptyakov, Vladimir Pomjakushin, Lukas Keller, Nicola Casati, Philippe Lacorre, Maria T. Fernández-Díaz, Juan Rodríguez-Carvajal, Marisa Medarde



Thermoelastic instabilities in rare-earth perovskites REScO3 (RE = Nd, Sm, Tb, Dy)

Christian Hirschle, Jürgen Schreuer, Steffen Ganschow, Isabelle Schulze-Jonack



Heterovalent doping of a 1D hybrid pseudo-perovskite: B site vacancy and short-range order

Candida Pipitone, Francesco Giannici, Antonino Martorana, Antonietta Guagliardi, Gonzalo García-Espejo, Norberto Masciocchi



Structure of the RNiO3 single crystals (R = Nd, Sm, Gd, Dy, Y, Ho, Er, Lu)

Dariusz Jakub Gawryluk, Yannick Maximilian Klein, Mirosław Kozłowski, Philippe Lacorre, Anthony Linden, Marisa Medarde



The magnetic-structural relationships of [CuX6]4- [X = Cl-or Br-] perovskites containing n-carboxyalkylammonium cations of various chain lengths

Shalene Natalia Bothma, Mark. M Turnbull, Belinda van der Westhuizen, Christopher. P Landee, Charles Sheppard, Liezel Van der Merwe, Fan Xiao, Melanie Rademeyer



Halide Perovskites – structural systematisation and what we learn from it.

Joachim Breternitz, Susan Schorr



Stoichiometric molecular hydration of interstitial sites in a close-packed ionic lattice

Chris Ling, Frederick Marlton, Alex Brown, Andrey Maljuk, Bernd Büchner, William Lewis, Matthew Sale, Ian Luck



Effect of Bi non-stoichiometry on the crystallographic structure of Na1/2Bi1/2TiO3

Ahmed Gadelmawla, Kevin Riess, Manuel Hinterstein, Kyle Webber, Neamul Khansur



Synthesis, Structure and Simulation of magnetic disorder of doped Copper manganite La0.65 Ce0.05 Sr0.3 Mn1-x CuxO3

MAROUAN OUMEZZINE



Fascinating structure and physical properties of lead-free hybrid perovskites for multifunctional applications

Seham Kamal Abdel-Aal, Ahmed Sabry Abdel-Rahman, Gabor Bortel, Arron Pekker, Katalin Kamaras, Gyula Faigel



Crystal structure of SrCo1-xMoxO3-δ (0 ≤ x ≤ 1) perovskites obtained under oxidizing and reducing conditions with potential use as electrodes for intermediate-temperature symmetrical solid-oxide fuel cells

Stefania Orozco Gil, Ana Laura Larralde, Susana Adelina Larrondo, Diego Germán Lamas



Incommensurate structures of Pb(Zr,Sn)O3

Marek Paściak, Irena Jankowska-Sumara, Maria Podgórna, Andrzej Majchrowski, Miloš Kopecký, Jiří Kub



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

Agata Wróbel, Roman Gajda, Krzysztof Woźniak



Why the knowledge of the anharmonicity is important for the structural processes that govern the orthorhombic/tetragonal phase transformation in chlorine-substituted MAPbI3

Götz Schuck, Daniel M. Többens, Tong Sy Tien, Susan Schorr



In situ structure characterization of perovskite-based catalysts

Simone Gallus, Eko Budiyanto, Claudia Weidenthaler



Pulsed-laser deposition of LuFeO3 – an in-situ x-ray diffraction study

Václav Holý, Lukáš Horák, Sondes Bauer, Adriana Rodrigues, Berkin Nergis, Tilo Baumbach

Poster - 07 Powder: Powder diffraction - general, structure refinement

 

 

Poster session abstracts

Radomír Kužel



Use of intermolecular distances from ssNMR in crystal structure determination from powder diffraction data

Jan Rohlíček, Libor Kobera, Michal Hušák, Jiří Brus



Structure determination of soft crystal polymorphs by using prediction technique with powder X-ray diffraction data

Shigeaki Obata, Hitoshi Goto



Easy Automation & More Accurate Analysis with HighScore(Plus) V4.

Thomas Degen, Egbert Bron, Mustapha Sadki



Structural characterization of MgxCo3-xP2O8 solid solutions

María Angeles Tena, Rafael Mendoza, Camino Trobajo, José R. García, Santiago Garcia-Granda

Poster - 08 General: General interest

 

 

Poster session abstracts

Radomír Kužel



Ducks in space groups! Students grasping 3D-arrangement of symmetry elements with hands-on models

Nico Graw, Dietmar Stalke



Helping researchers to solve their structures: automation and user guidance in CCP4 Cloud

Oleg Kovalevskiy, Andrey Lebedev, Eugene Krissinel



The Argentinian Crystal Growing Contest and other educational activities in Argentina during the COVID-19 pandemic

Sebastián Klinke, Valeria Cintia Fuertes, Vanina Gisela Franco, Clarisa Ester Alvarez, Diego Germán Lamas



Alarm sounded for lack of bringing and building crystallography in Ethiopia

Alebel Nibret Belay



AsCA 2022 - 17th Conference of the Asian Crystallographic Association in Korea

Kyeong Kyu Kim, Sangho Lee, Changsuk Oh



University remote teaching in crystal chemistry during the COVID-19 pandemic: positive and negative aspects

Olga V. Grineva

Workshop - High Score: Easy automation and more accurate analysis with High Score Plus (V4)
Location: virtual

Website - virtual

           
6:10pm
-
7:00pm
KN-4: Crystal forms in pharmaceutical applications
Location: Terrace 2B
Chair: Marijana Đaković

Susan Reutzel-Edens

 

Crystal forms in pharmaceutical applications: Olanzapine, a gift to crystal chemistry that keeps on giving

Susan Reutzel-Edens, Rajni Bhardwaj

KN-5: State of the art understanding of diffraction from aperiodic crystals
Location: Terrace 2A
Chair: Ma. Louise Antonette Navarro De Las Peñas

Uwe Grimm

 

Diffraction from aperiodic crystals: the state of the art

Uwe Grimm

KN-6: The Coronavirus Structural Task Force
Location: Club A
Chair: Marcin Nowotny

Andrea Thorn

 

The Coronavirus Structural Task Force

Andrea Thorn

 
7:15pm
-
10:15pm
IUCr: IUCr assembly
Location: Club H
Chair: Sven Lidin
Chair: Alex Ashcroft
Chair: Luc Van Meervelt

IUCr assembly 1


 
Contact and Legal Notice · Contact Address:
Privacy Statement · Conference: IUCr 2021 | August 14 - 22, 2021 | Prague, Czech Republic
Conference Software: ConfTool Pro 2.8.101+TC+CC
© 2001–2024 by Dr. H. Weinreich, Hamburg, Germany