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: 19th Apr 2024, 08:54:58pm CEST

 
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Session Overview
Location: Club H
100 1st floor
Date: Saturday, 14/Aug/2021
2:00pm - 5:00pmSchool - Electron 4: Electron Crystallography School
Location: Club H
Session Chair: Xiaodong Zou
Session Chair: Louisa Meshi
Session Chair: Lukáš Palatinus
Date: Sunday, 15/Aug/2021
10:20am - 12:45pmMS-7: High troughput vs. careful planning: How to get the best data?
Location: Club H
Session Chair: John Richard Helliwell
Session Chair: Selina Lea Sophie Storm

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

 
10:20am - 10:25am
ID: 1737 / MS-7: 1
Introduction
Oral/poster

Introduction to session

John Richard Helliwell, Selina Lea Sophie Storm



10:25am - 10:55am
ID: 1359 / MS-7: 2
Theory, computation, modelling, data, standards
Invited lecture to session
MS: High troughput vs. careful planning: How to get the best data?
Keywords: structural biology, automation, serial crystallography, controlled humidity

Next-generation Automation and Remote-access Crystallography

Aina Cohen

Stanford Synchrotron Radiation Lightsource (SSRL) and Linac Coherent Light Source (LCLS), SLAC National Accelerator Laboratory, Stanford University, Menlo Park, United States of America

External Resource:
Video Link


10:55am - 11:25am
ID: 1011 / MS-7: 3
Theory, computation, modelling, data, standards
Invited lecture to session
MS: High troughput vs. careful planning: How to get the best data?
Keywords: macromolecular crystallography, multi-crystal, serial crystallography, SSX, high-throughput

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

Danny Axford, Sam Horrell, Robin Leslie Owen

Diamond Light Source, Harwell Oxford, Didcot, OX11 0DE, United Kingdom

External Resource:
Video Link


11:25am - 11:45am
ID: 1001 / MS-7: 4
Theory, computation, modelling, data, standards
Oral/poster
MS: High troughput vs. careful planning: How to get the best data?
Keywords: Autonomous experimentation

Towards High-Throughput Autonomous Infrared Spectromicroscopy

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

LBNL, Berkeley, United States of America

External Resource:
Video Link


11:45am - 12:05pm
ID: 674 / MS-7: 5
Theory, computation, modelling, data, standards
Oral/poster
MS: High troughput vs. careful planning: How to get the best data?
Keywords: MX data, Strategy, Low intensity, High multiplicity, Anomalous data

Strategy in the age of 360° sweeps

Andreas Förster, Marcus Müller, Clemens Schulze-Briese

DECTRIS, Baden-Dättwil, Switzerland

External Resource:
Video Link


12:05pm - 12:25pm
ID: 222 / MS-7: 6
Bursary application
Oral/poster
MS: Stimuli-responsive crystalline compounds, High troughput vs. careful planning: How to get the best data?, Data-driven discovery in crystallography
Keywords: flexible crystal, elastic crystal, automation, mechanisms, synchrotron

Exploring the mechanism of elastically flexible crystals by automatic analysis

Amy Jayne Thompson1, Jason Price2, Kate Smith2, Jack Clegg1

1The University of Queensland, St Lucia, QLD, Australia; 2The Australian Synchrotron, Clayton, VIC, Australia

Bibliography
Bhandary, S.; Thompson, A. J.; McMurtrie, J. C.; Clegg, J. K.; Ghosh, P.; Mangalampalli, S.; Takamizawa, S.; Chopra, D., The mechanism of bending in a plastically flexible crystal. Chem. Commun. 2020, 56, 12841-12844.
External Resource:
Video Link


ID: 686 / MS-7: 7
Bursary application
Oral/poster
MS: Automation in bio-crystallography: tools, perspectives and applications, Structural biology of enzymes, mechanism and regulation, High troughput vs. careful planning: How to get the best data?
Posters only: Hot structures of biological importance, Macromolecular and biological crystallography (if it does not fit to any specific topics), Theory, computation, modeling, data, standards (if it does not fit to any specific topics)
Keywords: resolution, software, automation, refinement, macromolecular crystallography

Finding the optimal resolution cutoff with PAIREF

Martin Malý1,2, Kay Diederichs3, Jan Stránský2, Kristýna Adámková2,4, Tereza Skálová2, Jan Dohnálek2, Petr Kolenko1,2

1Czech Technical University in Prague, Czech Republic, Faculty of Nuclear Sciences and Physical Engineering; 2Institute of Biotechnology of the Czech Academy of Sciences, Biocev; 3University of Konstanz; 4University of Chemical and Technology Prague, Department of Biochemistry and Microbiology

Bibliography
Malý, M., Diederichs, K., Dohnálek, J. & Kolenko, P. (2020). "Paired refinement under the control of PAIREF" IUCrJ 7, pp. 681–692.

Kolenko, P., Stránský, J., Kovaľ, T., Malý, M., Dohnálek, J. “SHELiXir: Automation of experimental phasing procedures using SHELX C/D/E” J. Appl. Cryst. - accepted for publication
External Resource:
Video Link
 
2:45pm - 5:10pmMS-12: Quantum crystallographic studies on intra/inter-molecular interactions
Location: Club H
Session Chair: Anna Maria Makal
Session Chair: Chérif F. Matta

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

 
2:45pm - 2:50pm
ID: 1742 / MS-12: 1
Introduction
Oral/poster

Introduction to session

Anna Maria Makal, Chérif F. Matta



2:50pm - 3:20pm
ID: 1021 / MS-12: 2
Theory, computation, modelling, data, standards
Invited lecture to session
MS: Quantum crystallographic studies on intra/inter-molecular interactions
Keywords: Transferability, Electron density, Polarization, Polarizability, Protein-ligand complexes

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

Theo Leduc, Christian Jelsch, Benoit Guillot

Université de Lorraine, CNRS, CRM2, F-54000 Nancy, France

External Resource:
Video Link


3:20pm - 3:50pm
ID: 1259 / MS-12: 3
Theory, computation, modelling, data, standards
Invited lecture to session
MS: Quantum crystallographic studies on intra/inter-molecular interactions
Keywords: Single molecule magnets, electron density, polarized neutron diffraction, synchrotron, multipole model

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

Jacob Overgaard1, Emil Damgaard-Møller1, Lennard Krause1, Iurii Kibalin2, Emil Andreasen Klahn1

1Department of Chemistry, Aarhus University, Aarhus C, Denmark; 2LLB, CEA, CE de Saclay, Gif sur Yvette, 91191, France

External Resource:
Video Link


3:50pm - 4:10pm
ID: 493 / MS-12: 4
Chemical crystallography, crystal structures
Oral/poster
MS: Quantum crystallographic studies on intra/inter-molecular interactions
Keywords: charge density, high pressure, variable temperature, transferrable multipoles, two-electron multicentric bonding

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

Krešimir Molčanov1, Valentina Milašinović1, Anna Krawczuk2, Nikita Bogdanov3, Boris Zahkarov3, Elena Boldyreva3, Christian Jelsch4

1Rudjer Bošković Institute, Zagreb, Croatia; 2Jagiellonian University, Krakow, Poland; 3Novosibirsk State University, Novosibirsk, Russian Federation; 4Universite de Lorraine, Nancy, France

External Resource:
Video Link


4:10pm - 4:30pm
ID: 763 / MS-12: 5
All topics
Oral/poster
MS: Quantum crystallography in materials science, Quantum crystallography research, Quantum crystallographic studies on intra/inter-molecular interactions, Quantum crystallography challenges and newest accomplishments
Keywords: Non-covalent interactions, NCI method, ELMO-libraries, biological macromolecules, quantum crystallography

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

Erna Katharina Wieduwilt1, Rubén Laplaza2, Giovanni Macetti1, David Arias-Olivares2, Francesca Peccati2, Julia Contreras-García2, Alessandro Genoni1

1CNRS & University of Lorraine, Laboratory of Theoretical Physics and Chemistry, UMR CNRS 7019, 1 Boulevard Arago, 57078 Metz, France; 2CNRS & Sorbonne University, Laboratory of Theoretical Chemistry, UMR CNRS 7616, 4 Place Jussieu, 75005 Paris, France

External Resource:
Video Link


4:30pm - 4:50pm
ID: 410 / MS-12: 6
Bursary application
Oral/poster
MS: Theory and practice of supramolecular synthons in crystal engineering, Quantum crystallographic studies on intra/inter-molecular interactions, Disordered materials: spectroscopic and scattering techniques
Keywords: Organic eutectic, microstructure, domain boundaries, hetero-molecular interactions

Organic eutectics: characterization, microstructural evolution, and properties.

Titas Pramanik1, Ashish Anand1, Janaky Sunil2, Anjana Joseph2, Chandrabhas Narayana2, Somnath Dutta3, Tayur N. Guru Row1

1Solid State & Structural Chemistry Unit, Indian Institute of Science, Bengaluru 560012, India; 2Chemistry and Physics of Materials Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Bengaluru 560064, India; 3Molecular Biophysics Unit, Indian Institute of Science, Bengaluru 560012, India.

Bibliography
1. T. Pramanik, M. S. Pavan and T. N. Guru Row, Faraday Discussions, 203, 2017, 371-388. "Do halogen bonds dictate the packing preferences in solid solutions?"
External Resource:
Video Link


4:50pm - 5:10pm
ID: 263 / MS-12: 7
All topics
Oral/poster
MS: Quantum crystallography in materials science, Quantum crystallography research, Quantum crystallographic studies on intra/inter-molecular interactions, Non-covalent interactions in crystal engineering
Keywords: metal-organic frameworks (MOFs), intermolecular interactions, non-covalent interactions, adsorption, materials design

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

Michelle Ernst1,2, Ganna Gryn'ova1,2

1Heidelberg Institute for Theoretical Studies (HITS gGmbH), 69118 Heidelberg, Germany; 2Interdisciplinary Center for Scientific Computing, Heidelberg University, 69120 Heidelberg, Germany

External Resource:
Video Link
 
7:15pm - 10:15pmIUCr: IUCr assembly
Location: Club H
Session Chair: Sven Lidin
Session Chair: Alex Ashcroft
Session Chair: Luc Van Meervelt

IUCr assembly 1

Date: Monday, 16/Aug/2021
10:20am - 12:45pmMS-24: Data-driven discovery in crystallography
Location: Club H
Session Chair: Olivier C. Gagné
Session Chair: Anton Oliynyk

Invited: Wenhao Sun (USA), Aria Mansouri Tehrani (Switzerland)

 
10:20am - 10:25am
ID: 1753 / MS-24: 1
Introduction
Oral/poster

Introduction to session

Olivier C. Gagné, Anton Oliynyk



10:25am - 10:55am
ID: 603 / MS-24: 2
Theory, computation, modelling, data, standards
Invited lecture to session
MS: Data-driven discovery in crystallography
Keywords: Computational materials discovery, Exploratory synthesis, Unsupervised Machine Learning, Stability Maps

Unsupervised Knowledge Discovery in ‘Big’ Materials Data

Wenhao Sun

University of Michigan, Ann Arbor, United States of America

External Resource:
Video Link


10:55am - 11:25am
ID: 1351 / MS-24: 3
Theory, computation, modelling, data, standards
Invited lecture to session
MS: Data-driven discovery in crystallography
Keywords: Machine Learning; Bismuth Ferrite; Distortion Modes; DFT

Predicting ground state and metastable crystal structures using elemental and phonon mode

Aria Mansouri Tehrani, Bastien F. Grosso, Ramon Frey, Nicola A. Spaldin

ETH Zurich, Zurich, Switzerland

External Resource:
Video Link


11:25am - 11:45am
ID: 857 / MS-24: 4
Theory, computation, modelling, data, standards
Oral/poster
MS: Data-driven discovery in crystallography
Keywords: self-assembly. crystal structures, isotropic pair potentials

Beyond the constraints of chemistry: Crystal structure discovery in particle simulations

Julia Dshemuchadse1,2, Pablo F. Damasceno1,3, Carolyn L. Phillips4, Sharon C. Glotzer1, Michael Engel1,5

1University of Michigan, Ann Arbor, MI, USA; 2Cornell University, Ithaca, NY, USA; 3University of California, San Francisco, CA, USA; 4Argonne National Laboratory, Argonne, IL, USA; 5Friedrich-Alexander University Erlangen-Nürnberg, Erlangen, Germany

External Resource:
Video Link


11:45am - 12:05pm
ID: 894 / MS-24: 5
Theory, computation, modelling, data, standards
Oral/poster
MS: Crystal structure prediction, Advanced methods for analysis of XAFS and crystallographic data, Data-driven discovery in crystallography
Keywords: Defect, Pair distribution function, Data-driven, Matrix factorization

Data-driven approaches on pair distribution function data: matrix factorization and clustering

Shuyan Zhang, Jie Gong, B. Reeja Jayan, Alan J. H. McGaughey

Carnegie Mellon University, Pittsburgh, United States of America

External Resource:
Video Link


12:05pm - 12:25pm
ID: 128 / MS-24: 6
Theory, computation, modelling, data, standards
Oral/poster
MS: High troughput vs. careful planning: How to get the best data?, Data-driven discovery in crystallography
Keywords: Nanodiffraction, x-rays, powder diffraction, computer simulations

First-principle diffraction simulations as a tool to solve the nanodiffraction problem

Hande Öztürk1, I. Cevdet Noyan2

1Ozyegin University, Istanbul, TURKEY; 2Columbia University, New York, USA

External Resource:
Video Link


12:25pm - 12:45pm
ID: 1139 / MS-24: 7
Theory, computation, modelling, data, standards
Oral/poster
MS: Quantum crystallographic studies on intra/inter-molecular interactions, Data-driven discovery in crystallography
Keywords: Cambridge Structural Database; noncovalent interactions; ab initio calculations; aromatic molecules; metal complexes

Study of noncovalent interactions using crystal structure data in the Cambridge Structural Database

Milan Milovanović1, Jelena Živković1, Dragan Ninković1, Jelena Blagojević Filipović1, Dubravka Vojislavljević–Vasilev1, Ivana Veljković2, Ivana Stanković2, Dušan Malenov3, Vesna Medaković3, Dušan Veljković3, Snežana Zarić3

1Innovation center of the Faculty of Chemistry, Belgrade, Serbia; 2Institute of Chemistry, Technology and Metallurgy, University of Belgrade, Belgrade, Serbia; 3Faculty of Chemistry, Belgrade University, Belgrade, Serbia

 
12:45pm - 2:45pmMeeting ECA1: ECA Council Meeting
Location: Club H
Session Chair: Udo Heinemann
Session Chair: Arie van der Lee

ECA council meeting 1

2:45pm - 5:10pmMS-30: Magnetic structures of novel and functional materials
Location: Club H
Session Chair: Virginie Simonet
Session Chair: Václav Petříček

Invited: Wei Tian (USA)Jonathan White (Switzerland)

 
2:45pm - 2:50pm
ID: 1759 / MS-30: 1
Introduction
Oral/poster

Introduction to session

Virginie Simonet, Václav Petříček



2:50pm - 3:20pm
ID: 179 / MS-30: 2
Physics and fundamental crystallography
Invited lecture to session
MS: Magnetic structures of novel and functional materials
Keywords: neutron scattering, magnetic structure, magnetoelectric effect, molecular magnet

IInvestigating the nature of the magnetoelectric coupling in molecular (ND4)2[FeCl5(D2O)] via neutron scattering studies

W. Tian, R. S. Fishman, H. B. Cao, G. Sala, D. M. Pajerowski, V. O. Garlea, T. Hong, L. L. Daemen, Y. Q. Cheng, J. A. Fernandez-Baca

Oak Ridge National Laboratory, Oak Ridge, United States of America



3:20pm - 3:50pm
ID: 1176 / MS-30: 3
Physics and fundamental crystallography
Invited lecture to session
MS: Magnetic structures of novel and functional materials
Keywords: magnetism, incommensurate, symmetry, multi-k, meron

Multi-k magnetic phases and topological charges in the candidate Weyl semimetal CeAlGe

Jonathan White

Paul Scherrer Institute, Villigen, Switzerland

External Resource:
Video Link


3:50pm - 4:10pm
ID: 1023 / MS-30: 4
Physics and fundamental crystallography
Oral/poster
MS: Magnetic structures of novel and functional materials
Keywords: Magnetism, Frustated, Cobaltate, magnetetoelectric, incommensurate order

Novel incommensurate magnetic phase in the magnetoelectric Sr-doped cobaltate CaBaCo4O7

Javier H. Lohr1, Ana L. Larralde2, Javier Curiale3,4, Rodolfo D. Sánchez3,4, Javier Campo5, Gabriel J. Cuello6, Denis Sheptyakov7, Lukas Keller7, Michel Kenzelmann7, Gabriela Aurelio8

1Comisión Nacional de Energía Atómica–Laboratorio Argentino de Haces de Neutrones, Centro Atómico Bariloche, Av. Bustillo 9500 R8402AGP, S. C. de Bariloche, Argentina; 2Laboratorio de Cristalografía Aplicada, Escuela de Ciencia y Tecnología, Universidad Nacional de San Martín, Martín de Irigoyen 3100, Campus Miguelete, San Martín (1650), Buenos Aires, Argentin; 3Instituto de Nanociencia y Nanotecnología CNEA-CONICET, Centro Atómico Bariloche, Av. Bustillo 9500 R8402AGP, S. C. de Bariloche, Argentina; 4Instituto Balseiro, Universidad Nacional de Cuyo - Comisión Nacional de Energía Atómica, Av. Bustillo 9500 R8402AGP, S. C. de Bariloche, Argentina; 5Instituto de Ciencia de Materiales de Aragón (CSIC - Universidad de Zaragoza) and Departamento de Física de Materia Condensada, Universidad de Zaragoza. C/Pedro Cerbuna 12, E-50009 Zaragoza, Spain; 6Institut Laue Langevin. 71, Av des Martyrs, BP 156 F-38042 Grenoble, France; 7Laboratory for Neutron Scattering and Imaging, Paul Scherrer Institut, CH-5232 Villigen PSI, Switzerland; 8Comisión Nacional de Energa Atómica and CONICETLaboratorio Argentino de Haces de Neutrones. Centro Atómico Bariloche, Av. Bustillo 9500 R8402AGP, S. C. de Bariloche, Argentina

External Resource:
Video Link


4:10pm - 4:30pm
ID: 546 / MS-30: 5
Bursary application
Oral/poster
MS: Magnetic structures of novel and functional materials, Non-covalent interactions in crystal engineering
Posters only: Crystallography in industry and applied sciences, Chemical crystallography, crystal structures (if it does not fit to any specific topics)
Keywords: supramolecular assemblies of copper(II) complexes, antifferomagnetic spin chains, intermolecular interactions, magneto-structural correlations

View outside the box: Supramolecular synthon and intermolecular interactions as a directing tool for shaping magnetic behaviour in design of supramolecular architectures of copper(II) complexes

Nikolina Penić, Damir Pajić, Marijana Đaković

FACULTY OF SCIENCE, UNIVERSITY OF ZAGREB, Zagreb, Croatia

Bibliography
List of abstracts published at conference proceedings:
1. 26th Croatian-Slovenian Crystallographic Meeting, CSCM26, Rovinj, Croatia, 13.6. - 17.06.2018., N. Penić, M. Borovina, M. Đaković, Supramolecular architectures of copper(II) halide complexes with amine and lactame derivatives of pyrazine and pyrimidine, page 40
2. IUPAC Workshop, Greenville, SC, USA, 09.6.-10.6.2018., M. Đaković, N. Penić, N. Matijaković, Chalcogen bonding in supramolecular assemblies of coordination polymers of cadmium(II), page 51
External Resource:
Video Link


4:30pm - 4:50pm
ID: 1094 / MS-30: 6
Physics and fundamental crystallography
Oral/poster
MS: Structural, electronic and magnetic ordering: From fundamental physics to functionality, Magnetic structures of novel and functional materials, Phase transitions in complex materials (structure and magnetism)
Keywords: mode crystallography, phase transition, anisotropic strain

Structural phase transition and magnetic phase diagram of the lacunar spinel GaMo4Se8

Praveen Vir1, Kieran Routledge2, Nicholas Cook2, Philip A. E. Murgatroyd2, Sheikh J. Ahmed3, Stanislav N. Savvin1, John B. Claridge3, Jonathan Alaria2

1Diffraction group, Institut Laue-Langevin (ILL) Grenoble, France; 2Department of Physics, University of Liverpool, United Kingdom; 3Department of Chemistry, University of Liverpool, United Kingdom

External Resource:
Video Link


4:50pm - 5:10pm
ID: 792 / MS-30: 7
Physics and fundamental crystallography
Oral/poster
MS: Magnetic structures of novel and functional materials, Perovskites
Keywords: perovskite, magnetic structure, spin reorientation, neutron powder diffraction

Neutron powder diffraction studies of magnetic transitions in Fe-based orthorhombic perovskites

Juan Pablo Bolletta1, Antoine Maignan1, Christine Martin1, Raúl Ernesto Carbonio2

1CRISMAT, Normandie Univ, ENSICAEN, UNICAEN, CNRS, Caen, France; 2INFIQC, CONICET-UNC, Córdoba, Argentina

External Resource:
Video Link
 
7:15pm - 10:15pmIUCr-2: IUCr assembly
Location: Club H
Session Chair: Sven Lidin
Session Chair: Luc Van Meervelt
Session Chair: Alex Ashcroft

IUCr assembly 2

Date: Tuesday, 17/Aug/2021
10:20am - 12:45pmSMS-3: Online crystallography: Tools, apps and web services
Location: Club H
Session Chair: Eugene Krissinel
Session Chair: Christian Bertram Hübschle

Invited: Mois Ilia Aroyo (Spain), Victor Lamzin (Germany)

 
10:20am - 10:25am
ID: 1837 / SMS-3: 1
Introduction
Oral/poster

Introduction to session

Eugene Krissinel, Christian Bertram Hübschle



10:25am - 10:55am
ID: 834 / SMS-3: 2
Special Sessions
Invited lecture to session
Special sessions: Online crystallography: Tools, apps and web services
Keywords: online symmetry database; space-group symmetry; symmetry relations between space groups; crystallographic point groups

Symmetry database of International Tables online

Eli Kroumova1, Gemma de la Flor Martin2, Nicola J. Ashcroft3, Mois Ilia Aroyo4

1eFaber Soluciones Inteligentes SL., Bilbao (Spain); 2Institute of Applied Geosciences, Karlsruhe Institute of Technology, Karlsruhe (Germany); 3Editorial Office, International Union of Crystallography, Chester (England); 4Departamento de Física, Universidad del País Vasco UPV/EHU, Bilbao (Spain)

External Resource:
Video Link


10:55am - 11:25am
ID: 1535 / SMS-3: 3
All topics
Invited lecture to session
Special sessions: Online crystallography: Tools, apps and web services
Keywords: ARP/wARP, web services, model building, macromolecular crystallography, cryo-electron microscopy

Macromolecular Model Building Over the Web

Victor S. Lamzin, Egor Sobolev, Philipp Heuser

EMBL, Hamburg, Germany



11:25am - 11:45am
ID: 1213 / SMS-3: 4
Special Sessions
Oral/poster
Special sessions: Online crystallography: Tools, apps and web services
Keywords: resilience, call out, on call, support, MX

Live monitoring onsite, remote and unattended data collection on synchrotron MX beamlines

David Aragao, Elliot Nelson

Diamond Light Source, Harwell Science and Innovation Campus, Chilton, Didcot, OX11 0DE, UK

External Resource:
Video Link


11:45am - 12:05pm
ID: 967 / SMS-3: 5
Special Sessions
Oral/poster
Special sessions: Exemplary practice in chemical, biological and materials database archiving, Introduction to machine learning, Online crystallography: Tools, apps and web services
Keywords: machine learning, lattice energy prediction, crystal invariant and similarities, continuous classification of crystals

Introduction to invariant-based machine learning for periodic crystals

Vitaliy Kurlin, Jakob Ropers, Marco M Mosca, Olga Anosova

University of Liverpool, Liverpool, United Kingdom

External Resource:
Video Link


12:05pm - 12:25pm
ID: 1435 / SMS-3: 6
All topics
Oral/poster
Special sessions: Online crystallography: Tools, apps and web services
Keywords: CCP4, macromolecular crystallography, web applications, cloud

Solving Macromolecular Structures Online with CCP4

Ville Uski, Eugene Krissinel, Charles Ballard, Andrey Lebedev, Ronan Keegan

Science and Technology Facilities Council, Didcot, United Kingdom

External Resource:
Video Link


12:25pm - 12:45pm
ID: 1872 / SMS-3: 7
General interest
Oral/poster
Special sessions: Online crystallography: Tools, apps and web services
Keywords: online server, open science, molecular interactions, binding affinities, protein stability

eSPC, an Online Data Analysis Platform for Molecular Biophysics

Maria m. Garcia Alai

EMBL, Hamburg, Germany

External Resource:
Video Link
 
12:45pm - 2:45pmECA-ECM: ECM programme committees
Location: Club H
Session Chair: Sylvain Ravy

ECM programme committee meetings -Versaille,Padova

Date: Wednesday, 18/Aug/2021
10:20am - 12:45pmMS-44: Beyond pure point diffraction: Theory and application of diffuse scattering
Location: Club H
Session Chair: Nicolae Strungaru
Session Chair: Uwe Grimm

Invited: Chrizaldi Neil Manibo (Germany),  Ella Mara Schmidt (Germany)

 
10:20am - 10:25am
ID: 1775 / MS-44: 1
Introduction
Oral/poster

Introduction to session

Nicolae Strungaru, Uwe Grimm



10:25am - 10:55am
ID: 276 / MS-44: 2
Bursary application
Invited lecture to session
MS: Beyond pure point diffraction: Theory and application of diffuse scattering
Keywords: Mathematical diffraction, aperiodic tilings, absolutely continuous spectrum

The mathematics of absolutely continuous diffraction

Chrizaldy Neil Manibo

Bielefeld University, Bielefeld, Germany

Bibliography
1. M. Baake, F. Gaehler, N. Mañibo, Renormalisation of pair correlation measures for primitive inflation rules and absence of absolutely continuous diffraction, Commun. Math. Phys. 370 (2019) 591--635.

2. M. Baake, U. Grimm, N. Mañibo, Spectral analysis of a family of binary inflation rules, Lett. Math. Phys. 108 (2018) 1783-1805

3. N. Mañibo, Lyapunov exponents for binary substitutions of constant length,
J. Math. Phys. 58 (2017) 113504

4. M. Baake, M. Coons, N. Mañibo, Binary substitutions of constant length and Mahler measures of Borwein polynomials, in From Analysis to Visualization, B. Sims, et.al. (eds.), in press, Springer (2020)
External Resource:
Video Link


10:55am - 11:25am
ID: 401 / MS-44: 3
Bursary application
Oral/poster
MS: Beyond pure point diffraction: Theory and application of diffuse scattering, Disordered materials: spectroscopic and scattering techniques
Keywords: diffuse scattering, mean field theory

Mean field theory calculations to model single crystal diffuse scattering

Ella Mara Schmidt, Johnathan Bulled, Andrew Goodwin

University of Oxford, Oxford, United Kingdom

Bibliography
2021 Hua, X., P.K., Gong, C., Chater, P.A., Schmidt, E. M. et al. Nature communications, 12: 1-11
2020 Berlinghof, M., Langner, S., Harreiß, C., Schmidt, E. M. et al. Zeitschrift für Kristallographie-Crystalline Materials, 235: 15-28.
2019 Schmidt, E. M. & Neder, R. B. Physical Review B 100: 054201
2017 Schmidt, E. & Neder, R. B. Acta Crystallographica, A 73: 231-237.
2017 Schiener, A., Schmidt, E., Bergmann, C., Seifert, S., Zahn, D., Krach, A. & Magerl, A. Zeitschrift für Kristallographie-Crystalline Materials 232: 39-46.
2016 Zobel, M., Windmüller, A., Schmidt, E. M., Götz, K., Milek, T., Zahn, D. & Neder, R. B. CrystEngComm 18: 2163-2172.
2016 Krüger, B., Schmidt, E. M. & Mecke, K. Journal of Statistical Physics 163: 514-543.
2015 Krüger, B., Schmidt, E. M. & Mecke, K. New Journal of Physics 17: 023013.
External Resource:
Video Link


11:25am - 11:45am
ID: 617 / MS-44: 4
Physics and fundamental crystallography
Oral/poster
MS: Beyond pure point diffraction: Theory and application of diffuse scattering
Posters only: Physical and fundamental crystallography (if it does not fit to any specific topics)
Keywords: localized X-ray modes, Kossel line patterns, optical Kossel lines

KOSSEL LINES AND X-RAY LOCALIZED CONICAL MODES

Vladimir Alekseevich Belyakov

Landau Institute for Theoretical Physics, Moscow, Russian Federation

External Resource:
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11:45am - 12:05pm
ID: 1210 / MS-44: 5
Physics and fundamental crystallography
Oral/poster
MS: Beyond pure point diffraction: Theory and application of diffuse scattering
Posters only: Physical and fundamental crystallography (if it does not fit to any specific topics)
Keywords: 3DED, HAADF-STEM, material defects, correlated disorder, diffuse scattering

Characterization of the correlated disorder in Ge2Bi4Te7

Matthias Quintelier, Stefano Canossa, Mylène Hendrickx, Romy Poppe, Joke Hadermann

University of Antwerp, Wommelgem, Belgium

External Resource:
Video Link


12:05pm - 12:25pm
ID: 1272 / MS-44: 6
Methods and instruments
Oral/poster
MS: Beyond pure point diffraction: Theory and application of diffuse scattering
Keywords: Single crystal diffuse scattering, disorder engineering, local structure, 3D-PDF

Tuning of disordered local structure in Prussian Blue analogues

Yevheniia Kholina, Arkadiy Simonov

ETH Zurich, Zurich, Switzerland

External Resource:
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12:25pm - 12:45pm
ID: 754 / MS-44: 7
Physics and fundamental crystallography
Oral/poster
MS: Beyond pure point diffraction: Theory and application of diffuse scattering
Keywords: reverse Monte Carlo; nano-size effect; peak profile tabulation; finite resolution effect

Implementation for coping with sample and instrument effects for reverse Monte Carlo modelling of total scattering data

Yuanpeng Zhang

Oak Ridge National Laboratory, Knoxville, United States of America

External Resource:
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12:45pm - 2:45pmMeeting ECA2: ECA Council Meeting
Location: Club H
Session Chair: Udo Heinemann
Session Chair: Arie van der Lee

ECA council meeting 2

2:45pm - 5:10pmMS-56: Analysis of the fine structure in electron diffraction data
Location: Club H
Session Chair: Tatiana Gorelik
Session Chair: Xiaodong Zou

Invited: Paul Voyles (USA), Cheuk-Wai Tai (Sweden)

 
2:45pm - 2:50pm
ID: 1787 / MS-56: 1
Introduction
Oral/poster

Introduction to session

Tatiana Gorelik, Xiadong Zhu



2:50pm - 3:20pm
ID: 1181 / MS-56: 2
All topics
Invited lecture to session
MS: Analysis of the fine structure in electron diffraction data
Keywords: electron nanodiffraction; rotational symmetry; amorphous materials; direct electron camera

Approximate Rotational Symmetries in Electron Nanodiffraction from Amorphous Materials

Shuoyuan Huang, Carter Frances, Paul Voyles

University of Wisconsin-Madison, Madison, United States of America

External Resource:
Video Link


3:20pm - 3:50pm
ID: 1393 / MS-56: 3
Methods and instruments
Invited lecture to session
MS: Analysis of the fine structure in electron diffraction data
Keywords: pair distribution function, electron diffraction, electron crystallography, TEM, disorder

Local structure analysis by pair distribution function obtained from a TEM

Cheuk-Wai Tai

Stockholm University, Stockholm, Sweden

External Resource:
Video Link


3:50pm - 4:10pm
ID: 171 / MS-56: 4
All topics
Oral/poster
MS: Beyond pure point diffraction: Theory and application of diffuse scattering, Total scattering, Analysis of the fine structure in electron diffraction data, Combination of X-ray and electrons for structure characterization, Application of electron crystallography to functional materials
Keywords: 3D electron diffraction; diffuse scattering; lithium-ion batteries; stacking faults

Quantitative analysis of diffuse electron scattering in the lithium-ion battery cathode material Li1.2Ni0.13Mn0.54Co0.13O2

Romy Poppe1, Daphne Vandemeulebroucke1, Reinhard B. Neder2, Joke Hadermann1

1University of Antwerp, Department of Physics, Electron Microscopy for Materials Science (EMAT), Groenenborgerlaan 171, B-2020 Antwerp, Belgium; 2Friedrich-Alexander-Universität Erlangen-Nürnberg, Department of Physics, Institute of Condensed Matter Physics, Schloßplatz 4, 91054 Erlangen, Germany

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4:10pm - 4:30pm
ID: 664 / MS-56: 5
Bursary application
Oral/poster
MS: Analysis of the fine structure in electron diffraction data, Application of electron crystallography to functional materials
Keywords: Three-dimensional electron diffraction, continuous rotation electron diffraction, high throughput structural analysis, metal-organic frameworks

High-Throughput Electron Diffraction Reveals a Hidden Novel Metal-Organic Framework

Meng Ge, Zhehao Huang, Xiaodong Zou

Stockholm University, Stockholm, Sweden

Bibliography
Paper I
High-Throughput Electron Diffraction Reveals a Hidden Novel Metal-Organic Framework for Electrocatalysis.
Meng Ge, Yanzhi Wang, Francesco Carraro, Weibin Liang, Morteza Roostaeinia, Samira Siahrostami, Davide M. Proserpio, Christian Doonan, Paolo Falcaro, Haoquan Zheng, Xiaodong Zou and Zhehao Huang. Angew. Chem. Int. Ed. 10.1002/anie.202016882
Scientific contributions: I discovered a new ZIF phase from an existing sample and determined the structure using the cRED data. I acquired SEM images and wrote the major part of the manuscript.


Paper II
Advantages of Three-Dimensional Electron Diffraction on Structural Analysis of Metal-Organic Frameworks.
Meng Ge, Xiaodong Zou and Zhehao Huang. Crystals 2021, 11, 263. doi: 10.3390/cryst11030263
Scientific contributions: I described the recent development of 3DED techniques with a focus on improving data qualities. I presented examples of both high resolution and low-resolution 3DED data. I wrote the manuscript.


Paper III
Can 3D Electron Diffraction Provide Accurate Atomic Structures of Metal-Organic Frameworks?
Zhehao Huang, Meng Ge, Francesco Carraro, Christian Doonan, Paolo Falcaro and Xiaodong Zou. Faraday Discuss., 2020, doi: 10.1039/D0FD00015A
Scientific contributions: I determined the structure using the cRED data and compared it with the structure determined by SCXRD. I prepared the figures and tables.


Paper IV
Phase Dependent Encapsulation and Release Profile of ZIF-Based Biocomposite
Francesco Carraro, Miriam de J. Velásquez-Hernández , Efwita Astria, Weibin Liang, Liam Twight, Chiara Parise, Meng Ge, Zhehao Huang, Raffaele Riccò, Xiaodong Zou, Laura Villanova, C. Oliver Kappe, Christian Doonan and Paolo Falcaro. Chem. Sci. 2020, doi:10.1039/C9SC05433B
Scientific contributions: I determined the ZIF structure using cRED data. I wrote the structure determination part in the manuscript.

Paper V
On the Completeness of Three-Dimensional Electron Diffraction Data for Structural Analysis of Metal-Organic Frameworks

Meng Ge, Taimin Yang, Yanzhi Wang, Francesco Carraro, Weibin Liang, Christian Doonan, Paolo Falcaro, Haoquan Zheng, Xiaodong Zou and Zhehao Huang. Submitted to Faraday Discussions on February 19th, 2021
Scientific contributions: I collected, processed and analysed the cRED data. I wrote the manuscript.
External Resource:
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4:30pm - 4:50pm
ID: 898 / MS-56: 6
Methods and instruments
Oral/poster
MS: In-situ and time resolved electron crystallography, Analysis of the fine structure in electron diffraction data, Disordered materials: spectroscopic and scattering techniques, Application of electron crystallography to functional materials
Keywords: Electron Pair Distribution Function, Electron Diffraction, 4D-STEM, Bulk Metallic Glass

Scanning Nano-Structure Electron Microscopy - Hidden Potential for Evolving Systems

Yevgeny Rakita1,2, James L. Hart2, Partha Pratim Das3, Stavros Nicolopoulos3, Sina Shahrezaei4, Suveen Nigel Mathaudhu4, Mitra L. Taheri2, Simon J. L. Billinge1,5

1Department of Applied Physics and Applied Mathematics, Columbia University, New York, NY, USA; 2Department of Materials Science and Engineering, Johns Hopkins University, Baltimore, MD, USA; 3NanoMEGAS SPRL, Belgium; 4Department of Materials Science and Engineering, University of California Riverside, Riverside, CA, USA; 5Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, Upton, NY, USA

External Resource:
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4:50pm - 5:10pm
ID: 117 / MS-56: 7
Methods and instruments
Oral/poster
MS: Recent advances in electron crystallography techniques, Analysis of the fine structure in electron diffraction data
Keywords: Crystallographic Image Processing, Information Theory, Electron Crystallography

Information theory based plane symmetry classifications: revealing pseudo-symmetries in the presence of noise

Peter Moeck

Portland State University, PORTLAND, Oregon, USA

External Resource:
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Date: Thursday, 19/Aug/2021
10:20am - 12:45pmMS-64: In-situ and time resolved electron crystallography
Location: Club H
Session Chair: Andrew Alexander Stewart
Session Chair: Eva Olsson

Invited: David Flannigan (USA), Maria Batuk (Belgium)

 
10:20am - 10:25am
ID: 1795 / MS-64: 1
Introduction
Oral/poster

Introduction to session

Andrew Alexander Stewart, Eva Olsson



10:25am - 10:55am
ID: 1228 / MS-64: 2
Methods and instruments
Invited lecture to session
MS: In-situ and time resolved electron crystallography
Keywords: brownmillerite; TEM; 3D ED; in situ

Following structure evolution of SrFeOx in redox reactions using in situ 3D electron diffraction

Maria Batuk, Daphne Vandemeulebroucke, Joke Hadermann

EMAT, University of Antwerp, Antwerp, Belgium

External Resource:
Video Link


10:55am - 11:25am
ID: 889 / MS-64: 3
Methods and instruments
Invited lecture to session
MS: In-situ and time resolved electron crystallography
Keywords: 4D ultrafast electron microscopy, dynamic TEM, automation, synchronization, radiation damage

Time-resolved TEM beyond fast detectors

David J. Flannigan, Jialiang Chen, Wyatt Curtis, Daniel X. Du, Paige E. Engen, Elisah J. VandenBussche, Yichao Zhang

Department of Chemical Engineering and Materials Science, University of Minnesota, 421 Washington Avenue SE, Minneapolis, Minnesota 55455, United States of America

External Resource:
Video Link


11:25am - 11:50am
ID: 476 / MS-64: 4
Bursary application
Oral/poster
MS: High pressure crystallography, Solid state reactions and dynamics, In-situ and time resolved electron crystallography
Posters only: Structure and phase transitions in advanced materials, Methods, instrumentation (if it does not fit to any specific topics)
Keywords: X-ray diffraction, time-resolved experiments, crystals under dynamic loads

Time resolved x-ray diffraction studies of prospective crystalline materials under dynamic ultrasonic loads

Yan Eliovich1,2, Anton Targonskiy1,2, Alexander Blagov1,2, Yuri Pisarevsky1,2, Valentin Akkuratov1,2, Andrei Protsenko1,2, Michail Kovalchuk1,2

1FSRC “Crystallography and photonics” RAS, Moscow, Russian Federation; 2NRC "Kurchatov Institute", Moscow, Russian Federation

Bibliography
1.X-ray acoustic diffractometry for the control of electronic components and materials. A.V. Targonsky, A.E. Blagov, Yu. V. Pisarevski, P.A. Prosekov, I.A. Eliovich, M.V. Kovalchuk. Fundamental problems of electronic instrumentation. 2013. Vol. 13. № 1. P. 32.
2.NEW OPPORTUNITIES OF X-RAY ACOUSTOOPTICS. A.E. Blagov, A.V. Targonsky, Yu. V. Pisarevski, P.A. Prosekov, I.A. Eliovich, M.V. Kovalchuk. Bulletin of the Russian Foundation for Basic Research. 2014. Vol 2 (82). P. 18.
3.Measurement of rocking curves of crystals using an acoustically tunable monochromator. A.E. Blagov, P.A. Prosekov, A.V. Targonskii, Ya.A. Eliovich. Crystallography Reports. 2015. Vol. 60. №2. P.167.
4.An electromechanical x-ray optical element based on a hysteresis-free monolithic bimorph crystal. A.E. Blagov, A.S. Bykov, I.V. Kubasov, M.D. Malinkovich, Yu.V. Pisarevskii, A.V. Targonskii, I.A. Eliovich, M.V. Kovalchuk. 2016. Vol. 59. №5. P.782.
5.Evolution of X-ray rocking curves for paratellurite and lithium fluoride crystals under intense ultrasound. A.E. Blagov, Yu.V. Pisarevskii, A.V. Targonskii, Ya.A. Eliovich, M.V. Koval’chuk. 2017. Physics of the Solid State. Vol. 59. №5. P.973.
6.Development of methods for ultrasonic scanning of X-ray wavelength. A.E. Blagov, Yu.V. Pisarevskii, P.A. Prosekov, A.V. Targonskii, Ya.A. Eliovich, A.I. Protsenko, M.V. Koval’chuk. 2017. Crystallography ReportsVol. 62. № 6. P.831.
7.Investigations of the Growth Processes of Bismuth-Germanate Crystals (Bi12GeO20) from the Melt using the X-Ray Diffraction Characteristics of Natural Lateral Faces. A.A. Mololkin, A.I. Protsenko, A.E. Blagov, A.V. Vinogradov, V.A. Lomonov, Yu.V. Pisarevskii, A.V. Targonskii, Ya.A Eliovich. Journal of Surface Investigation: X-ray, Synchrotron and Neutron Techniques. 2018. Vol. 12. №1. P.69.
8.Rocking Curve Measurement for Deformed Crystals Using an Adaptive X-Ray Optical Bending Monochromator. I.A. Eliovich, V.I. Akkuratov, A.V. Targonskii, A.E. Blagov. Crystallography Reports. 2018. Vol. 63. №5. P.724.
9.Crystal growth and optical properties of Ca3TaGa3Si2O14 single crystals. O.A. Buzanov, N.S. Kozlova, A.P. Kozlova, E.V. Zabelina, A.E. Blagov, I.A. Eliovich, A.G. Kulikov, A.V. Targonskiy. Japanese Journal of Applied Physics. 2018. Vo. 57. 11UD08.
10.LiNbO3-based bimorph piezoactuator for fast X-ray experiments: Static and quasistatic modes. A. Kulikov, A. Blagov, N. Marchenkov, A. Targonsky, Ya. Eliovich, Yu. Pisarevsky, M. Kovalchuk. Sensors and Actuators A: Physical. 2019. Vol. 291. P.68.
11.LiNbO3-based bimorph piezoactuator for fast X-Ray experiments: Resonant mode. N. Marchenkov, A. Kulikov, A. Targonsky, Ya. Eliovich, Yu. Pisarevsky, A. Seregin, A. Blagov, M. Kovalchuk. Sensors and Actuators A: Physical. 2019. Vo. 293. P.48.
12.Multiple-Wave Interaction of X-Rays in a Paratellurite Crystal under Excitation of Ultrasonic Vibrations. Ya.A. Eliovich, A.V. Targonskii, A.N. Darinskii, P.A. Prosekov, Yu.V. Pisarevsky, A.E. Blagov, V.I. Akkuratov, V.A. Lomonov, V.R. Kocharyan, A.R. Mkrtchyan, M.V. Kovalchuk. Journal of Surface Investigation: X-ray, Synchrotron and Neutron Techniques. 2019. Vol.13. №4. P.570
13.Distribution of Deformations in the Oscillating X-Ray Acoustic Element Based on the X-Cut Quartz Crystal. Journal of Contemporary Physics. A.R. Mkrtchyan, A.E. Blagov, V.R. Kocharyan, A.G. Kulikov, A.E. Movsisyan, T.R. Muradyan, A.V. Targonsky, Ya.A. Eliovich, A.N. Darinski, Yu.V. Pisarevski, M.V. Kovalchuk. 2019. Vol. 54. №2. P.210.
External Resource:
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11:50am - 12:15pm
ID: 824 / MS-64: 5
Methods and instruments
Oral/poster
MS: In-situ and time resolved electron crystallography
Keywords: crystal discovery; solid-state precipitates; in situ transmission electron microscopy; atomistic simulations

Discovering and transforming precipitate phases in aluminium alloys using in situ transmission electron microscopy

Laure Bourgeois1,2, Zezhong Zhang3,4, Yong Zhang2, Xiaofen Tan2, Yiqiang Chen5, Matthew Weyland1,2, Philip N.H. Nakashima2, Nikhil V. Medhekar2

1Monash Centre for Electron Microscopy, Monash University, Australia; 2Department of Materials Science and Engineering, Monash University, Australia; 3Electron Microscopy for Materials Research, University of Antwerp, Belgium; 4Department of Materials, University of Oxford, UK; 5Thermofisher Scientific, The Netherlands

External Resource:
Video Link


12:15pm - 12:40pm
ID: 727 / MS-64: 6
Bursary application
Oral/poster
MS: Dynamic frameworks, In-situ and time resolved electron crystallography, Application of electron crystallography to functional materials
Posters only: Porous materials
Keywords: ADPs, flexibility, MOFs, cRED

Elucidation of Linker Motion in Metal-Organic Frameworks by Three-Dimensional Electron Diffraction

Laura Samperisi1, Aleksander Jaworski1, Gurpreet Kaur1, Karl P. Lillerud2, Xiaodong Zou1, Zhehao Huang1

1stockholm university, stockholm, Sweden; 2University of Oslo, Oslo, Norway

Bibliography
M. O. Cichocka, Z. Liang, D. Feng, S. Back, S. Siahrostami, X. Wang, L. Samperisi,Y. Sun,H. Xu,N. Hedin,H. Zheng, X.Zou, H.-C. Zhou, Z. Huang, J. Am. Chem. Soc. 2020, 142, 15386– 15395.
External Resource:
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1:00pm - 2:30pmMeeting - Quantum: Commission on Quantum Crystallography Open Meeting
Location: Club H
Session Chair: Paulina Maria Dominiak
2:45pm - 5:10pmMS-66: Integrative structural biology: The next 50 years of the Protein Data Bank
Location: Club H
Session Chair: Stephen K. Burley
Session Chair: Dina Schneidman

Invited: Andrej Sali (USA),  Fei Xu (China)

 
2:45pm - 2:50pm
ID: 1797 / MS-66: 1
Introduction
Oral/poster

Introduction to session

Stephen K. Burley, Dina Schneidman



2:50pm - 3:20pm
ID: 746 / MS-66: 2
Biological and macromolecular crystallography
Invited lecture to session
MS: Integrative structural biology: The next 50 years of the Protein Data Bank
Keywords: crystallography, orphan receptor, ligand binding mode

Crystal structure of the first orphan GPCR

Fei Xu

ShanghaiTech University, Shanghai, China, People's Republic of



3:20pm - 3:50pm
ID: 666 / MS-66: 3
Biological and macromolecular crystallography
Invited lecture to session
MS: Integrative structural biology: The next 50 years of the Protein Data Bank
Keywords: structural biology, integrative structural biology, integrative structure modeling, integrative modeling, cell biology

From integrative structural biology to cell biology

Andrej Sali

University of California, San Francisco, San Francisco, United States of America

External Resource:
Video Link


3:50pm - 4:10pm
ID: 1201 / MS-66: 4
Biological and macromolecular crystallography
Oral/poster
MS: Integrative structural biology: The next 50 years of the Protein Data Bank, Structural biology of eukaryotic immune systems, Structural biology of enzymes, mechanism and regulation
Keywords: NADase, allostery, cryo-EM, crystallography, axon degeneration

Crystal and Cryo-EM structures provide insight into how pro-neurodegenerative SARM1 is activated and cleave NAD+.

Thomas Ve1, Weixi Gu2, Jeffrey D. Nanson2, Yun Shi2, Katie Cunnea3, Philip S. Kerry3, Todd Bosanac4, Robert O. Hughes4, Bostjan Kobe2

1Griffith University, Southport, Australia; 2University of Queensland, Brisbane, Australia; 3Evotec Ltd, Abingdon, Oxfordshire, UK; 4Disarm Therapeutics, a wholly-owned subsidiary of Eli Lilly & Co., Cambridge, USA

External Resource:
Video Link


4:10pm - 4:30pm
ID: 730 / MS-66: 5
Bursary application
Oral/poster
MS: Integrative structural biology: The next 50 years of the Protein Data Bank, Structure guided drug design and antibiotic resistance targets, Structural biology of enzymes, mechanism and regulation
Keywords: Cysteine Synthase Complex, Electron Microscopy, protein-protein interactions, knowledge-based modelling.

Structural studies of Cysteine Synthase Complex obtained from Klebsiella pneumoniae.

Shubham Semwal1, Deepansh Mody2, Vibha Gupta2, Julie Bouckaert1

1Unité de Glycobiologie Structurale et Fonctionnelle, UMR 8576, CNRS, 50 Avenue Halley, 59650 Villeneuve d'Ascq, France; 2Biotechnology Department, Jaypee Institute of Information Technology (JIIT), A-10, sector-62 NOIDA, 201309, India

Bibliography
Semwal S., Boukherroub R., Savvides S., Bouckaert J. 'Natural antibodies: Protecting role of IgM in glioblastoma and brain tumours' submitted for peer-review to "Current Pharmaceutical Design(CPD)" on March 20, 2021.

Robakiewicz, S., Bridot, C., Serna, S., Gimeno, A., Echeverria, B., Delgado, S., Ruyck, J., Semwal, S., Charro, D., Dansercoer, A., Verstraete, K., Azkargorta, M., Noort, K. V., Wilbers, R., Savvides S., Abrescia N. G. A., Arda, Reichardt, N. C., Jiménez-Barbero, J., and Bouckaert, J. 'Minimal epitope for Mannitou IgM on paucimannose-carrying glycoproteins' submitted and accepted in "Glycobiology" on March 30, 2021

Semwal, S., and Gupta, V. (2020) in International Conference on Advances in Biosciences and Biotechnology — ICABB 2020 p. 141, Research Reports, Noida [online] https://companyofscientists.com/index.php/rr/article/view/170/183 (Accessed April 4, 2021).
External Resource:
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4:30pm - 4:50pm
ID: 1331 / MS-66: 6
Biological and macromolecular crystallography
Oral/poster
MS: Structural bioinformatics, Integrative structural biology: The next 50 years of the Protein Data Bank, Structural biology of receptors, signaling and membrane proteins, Structural biology of enzymes, mechanism and regulation, Protein design and engineering
Special sessions: Advances in data and model validation in biomolecular Small-Angle Scattering: Impacts on data and meta-data recording and data archiving, Introduction to machine learning
Posters only: Hot structures of biological importance, Macromolecular and biological crystallography (if it does not fit to any specific topics)
Keywords: X-ray crystallography, arsenic, interprotein electron transfer complex.

Crystal structure of a complex between the electron-transfer partners arsenite oxidase and cytochrome c552, from the arsenite respiring bacterium Rhizobium sp. NT-26.

Nilakhi Poddar1, Joanne M Santini2, Megan J Maher1,3

1School of Chemistry and The Bio21 Instittute Molecular Sciences and Biotechnology Institute, The University of Melbourne, Parkville, 3052, Australia; 2Institute of Structural and Molecular Biology, Division of Biosciences, University College London, London WC1E 6BT, United Kingdom; 3Department of Biochemistry and Genetics, La Trobe Institute for Molecular Science, La Trobe University, Melbourne, Australia

External Resource:
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4:50pm - 5:10pm
ID: 1268 / MS-66: 7
Biological and macromolecular crystallography
Oral/poster
MS: Integrative structural biology: The next 50 years of the Protein Data Bank, Structural biology of enzymes, mechanism and regulation
Keywords: α-L-Fucosidase, GH151, glycosyl hydrolase, crystal structure, active site complementation

Structural evidence for active site complementation and diverse oligomerization in two bacterial α-L-Fucosidases from the same organism

Jan Dohnálek1, Terézia Kovaľová1,2, Tomáš Kovaľ1, Jan Stránský1, Petr Kolenko1, Jarmila Dušková1, Patricie Vodičková2, Vojtěch Spiwok2, Eva Benešová2, Petra Lipovová2

1Institute of Biotechnology of the Czech Academy of Sciences, 25250 Vestec, Czech Republic; 2University of Chemistry and Technology, 166 28 Prague, Czech Republic

External Resource:
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7:50pm - 10:15pmIUCr-3: IUCr assembly
Location: Club H
Session Chair: Sven Lidin
Session Chair: Luc Van Meervelt
Session Chair: Alex Ashcroft

IUCr assembly 3

Date: Friday, 20/Aug/2021
10:20am - 12:45pmMS-78: Science meets art: X-ray spectrometry and X-ray diffraction in art and archaeology
Location: Club H
Session Chair: Gilberto Artioli
Session Chair: Sebastian Bette

 Invited: Katrien Keune (Netherlands), Christoph Berthold (Germany)

 
10:20am - 10:25am
ID: 1809 / MS-78: 1
Introduction
Oral/poster

Introduction to session

Gilberto Artioli, Sebastian Bette



10:25am - 10:55am
ID: 1485 / MS-78: 2
Materials and minerals
Invited lecture to session
MS: X-ray spectrometry and X-ray diffraction in art and archaeology
Keywords: painting, cultural heritage, imaging, X-ray powder diffraction, synchrotron

Operation Night Watch: macro- and microscale X-ray imaging studies on the Rembrandts’ masterpiece The Night Watch in the Rijksmuseum.

Katrien Keune1, Victor Gonzalez1, Annelies Loon1, Frederique Broers1, Nouchka Keyser de1, Petria Noble1, Frederik VanMeert2, Steven DeMeyer2, Koen Janssens2

1Rijksmuseum, Amsterdam, Netherlands, The; 2AXES Research Group, NANOLab Centre of Excellence, University of Antwerp, Belgium,

External Resource:
Video Link


10:55am - 11:25am
ID: 1620 / MS-78: 3
Methods and instruments
Invited lecture to session
MS: X-ray spectrometry and X-ray diffraction in art and archaeology
Keywords: Microdiffraction, Spectroscopy, Archaeometry, Microanalysis

X-ray Microdiffraction of Cultural Heritage: Potentials und Limitations

Christoph Berthold

University of Tuebingen, CCA-BW, Tübingen, Germany

External Resource:
Video Link


11:25am - 11:45am
ID: 1045 / MS-78: 4
All topics
Oral/poster
MS: X-ray spectrometry and X-ray diffraction in art and archaeology
Keywords: metal carboxylates, pigment-binder interactions, paintings, XRPD

XRPD as a tool for the study of pigment-binder interactions: from metal formates to long-chain carboxylates

Silvie Švarcová1, Eva Kočí1, Petr Bezdička1, Silvia Garrappa1, Jiří Plocek1, Ruslan Barranikov1, Libor Kobera2

1Institute of Inorganic chemistry of the Czech Academy of Sciences, Husinec-Řež 1001, 250 68 Husinec-Řež, Czech Republic; 2Institute of Macromolecular Chemistry of the Czech Academy of Sciences, Heyrovského nám. 2, 162 06, Praha 6, Czech Republic

External Resource:
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11:45am - 12:05pm
ID: 623 / MS-78: 5
Bursary application
Oral/poster
MS: X-ray spectrometry and X-ray diffraction in art and archaeology, Nanocrystalline materials
Keywords: X-ray diffraction; forensic science; fleshed bone; crystallographic parameters

Effects of soft tissue on the crystallographic changes to bone mineral upon heating

Hannah Louise Cross, Charlene Elizabeth Greenwood

Keele University, Liverpool, United Kingdom

Bibliography
No current publications
External Resource:
Video Link


12:05pm - 12:25pm
ID: 789 / MS-78: 6
All topics
Oral/poster
MS: X-ray spectrometry and X-ray diffraction in art and archaeology, Science meets art: Crystallography and cultural heritage
Keywords: multidisciplinary study; synchrotron radiation; roman ink

A multidisciplinary study unveils the nature of a Roman ink of the I century AD

Chiaramaria Stani1, Lara Gigli2, Simone Pollastri2, Mirta Sibilia3, Alessandro Migliori3, Francesco D’Amico2, Chiara Schmid4, Sabina Licen5, Matteo Crosera5, Gianpiero Adami5, Pierluigi Barbieri5, Jasper R. Plaisier2, Giuliana Aquilanti2, Lisa Vaccari2, Stefano Buson6, Federica Gonzato6

1CERIC-ERIC, Basovizza, Trieste, Italy; 2Elettra Sincrotrone Trieste S.C.p.A, Basovizza, Trieste, Italy; 3Nuclear Science and Instrumentation Laboratory, Physics section, IAEA, Seibersdorf, Austria; 4Department of Engineering and Architecture, University of Trieste, Trieste, Italy; 5Department of Chemical and Pharmaceutical Sciences, University of Trieste, Trieste, Italy; 6Museo Nazionale Atestino, Este, Padova, Italy

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12:25pm - 12:45pm
ID: 841 / MS-78: 7
General interest
Oral/poster
MS: Science meets art: Crystallography and cultural heritage
Keywords: Transmission Electron Microscopy, EDT, Ancient artefact, Corrosion, Conservation

A new tool for ancient artefact conservation studies: Electron Diffraction Tomography to study blue corrosion product in Chinese Bronze sample

Partha Pratim Das1, Enrico Mugnaioli2, Quanyu Wang3, Stavros Nicolopoulos1, Mauro Gemmi2

1NanoMEGAS SPRL, Rue Émile Claus 49 bte 9, 1050, Brussels, Belgium; 2Center for Nanotechnology Innovation@NEST, Istituto Italiano di Tecnologia, Piazza San Silvestro 12, 56127, Pisa, Italy; 3Institute of Cultural Heritage, Shandong University, 72 Jimo Binhailu, Qingdao 266237, China

External Resource:
Video Link
 
1:00pm - 2:30pmECA - SIG-2: ECA - SIG-2 Quantum Crystallography
Location: Club H
2:45pm - 5:10pmMS-85: Science meets art: Crystallography and cultural heritage
Location: Club H
Session Chair: Alicja Rafalska-Lasocha
Session Chair: Petr Bezdicka

Invited: Koen Janssens (Belgium), Sebastian Bette (Germany)

 
2:45pm - 2:50pm
ID: 1815 / MS-85: 1
Introduction
Oral/poster

Introduction to session

Alicja Rafalska-Lasocha, Petr Bezdička



2:50pm - 3:20pm
ID: 1423 / MS-85: 2
General interest
Invited lecture to session
MS: Science meets art: Crystallography and cultural heritage
Keywords: X-ray powder diffraction, natural ultramarine, accessory minerals, paintings, pigments

Fingerprinting Natural Ultramarine in 15th-17th century Netherlandish paintings

Koen Henri JANSSENS1,4, Steven De Meyer1, Stijn Legrand1, Frederik Vanmeert1,2, Veronique Buecken3, Annelies van Loon4, Katrien Keune4

1University of Antwerp, Antwerp, Belgium; 2Royal Institute for Cultural Heritage, Brussels, Belgium; 3Fine Arts Museum, Brussels, Belgium; 4Rijksmuseum, Amsterdam, The Netherlands

External Resource:
Video Link


3:20pm - 3:50pm
ID: 579 / MS-85: 3
All topics
Oral/poster
MS: Science meets art: Crystallography and cultural heritage
Keywords: Calcium, Carboxalate ligands, Structure elucidation, X-ray diffraction, Helical structures

The variety of calcium bearing efflorescence phases - An explanation by crystal chemistry

Sebastian Bette1,2, Gerhard Eggert2, Robert E. Dinnebier1

1Max-Planck-Institute for Solid State Research, Stuttgart, Germany; 2State Academy of Art and Design, Stuttgart, Germany

External Resource:
Video Link


3:50pm - 4:10pm
ID: 1183 / MS-85: 4
General interest
Oral/poster
MS: Science meets art: Crystallography and cultural heritage
Keywords: heptagonal symmetry, art, architecture, design

Why is heptagonal symmetry so rare in art and architecture?

Arie van der Lee

Institut Européen des Membranes, Université de Montpellier, ENSCM, CNRS, Montpellier, France

External Resource:
Video Link


4:10pm - 4:30pm
ID: 386 / MS-85: 5
All topics
Oral/poster
MS: Science meets art: Crystallography and cultural heritage
Keywords: Keywords: three-shell cluster; single crystal; intermetallic compound; lithium; magnesium

Crystallography vs. human masterpiece: Li20Mg6Cu13Al42, Mg9Ni6Ga14 and Mg3Ni2Ga structures vs. ivory puzzle balls

Grygoriy Dmytriv1, Nazar Pavlyuk1, Volodymyr Pavlyuk1,2, Helmut Ehrenberg3

1Ivan Franko National University of Lviv, Lviv, Ukraine; 2Częstochowa Jan Długosz University, Częstochowa, Poland; 3Karlsruhe Institute of Technology, Karlsruhe, Germany

External Resource:
Video Link


4:30pm - 4:50pm
ID: 116 / MS-85: 6
General interest
Oral/poster
MS: Science meets art: Crystallography and cultural heritage
Keywords: Crystallographic Image Processing, Information Theory

Information theory based symmetry classifications of more or less 2D periodic patterns in Islamic building ornaments and Hans Hinterreiter’s graphic art

Peter Moeck

Portland State University, PORTLAND, Oregon, USA

External Resource:
Video Link


4:50pm - 5:10pm
ID: 1053 / MS-85: 7
All topics
Oral/poster
MS: Science meets art: Crystallography and cultural heritage
Keywords: X-ray diffraction, X-ray microdiffraction, non-invasive analysis, miniature painting, metal soaps

Laboratory X-ray powder diffraction as a useful tool for identification of pigments and degradation products in portrait miniatures painted on ivory

Eva Kočí1, Petr Bezdička1, Silvia Garrappa1, David Hradil1, Janka Hradilová2, Michal Pech2

1Institute of Inorganic chemistry of the Czech Academy of Sciences, ALMA Laboratory, Husinec-Řež 1001, 250 68 Husinec-Řež, Czech Republic; 2Academy of Fine Arts in Prague, ALMA Laboratory, Veletržní 65, 170 00 Praha 7, Czech Republic

External Resource:
Video Link
 
Date: Saturday, 21/Aug/2021
10:20am - 12:45pmMS-96: Crystallography schools to promote interdisciplinarity in science
Location: Club H
Session Chair: Alice Brink
Session Chair: Serena Chiara Tarantino

Invited: Diego German Lamas (Argentina)Marielle Yasmine  Agbahoungbata (Benin)

 
10:20am - 10:25am
ID: 1826 / MS-96: 1
Introduction
Oral/poster

Introduction to session

Alice Brink, Serena Chiara Tarantino



10:25am - 10:55am
ID: 1178 / MS-96: 2
General interest
Invited lecture to session
MS: Crystallography schools to promote interdisciplinarity in science
Keywords: Teaching of Crystallography; Outreach; Latin America

Crystallography schools and other educational activities in Latin America during the COVID-19 pandemic

Diego Germán Lamas

ITECA, UNSAM-CONICET, ECyT, Laboratorio de Cristalografía Aplicada, San Martín, Pcia. de Buenos Aires, Argentina

External Resource:
Video Link


10:55am - 11:25am
ID: 1124 / MS-96: 3
General interest
Invited lecture to session
MS: Crystallography schools to promote interdisciplinarity in science
Keywords: X-TechLab, X-ray techniques, education, multidisciplinary

X-TechLab training sessions in Benin: towards borderless science education

Marielle Yasmine AGBAHOUNGBATA1, Sourou Albert Sidoine BONOU1, Thierry d'ALMEIDA1,2, Michele ZEMA3, Sekazi MTINGWA4, Claude BORNA1

1Agence de Développement de Sèmè City, Cotonou, Benin; 2Commissariat à l’Energie Atomique et aux Energies Alternatives (CEA), France; 3University of Pavia, Italy; 4TriSEED Consultants, LLC, Hillsborough, NC, USA

External Resource:
Video Link


11:25am - 11:45am
ID: 856 / MS-96: 4
General interest
Oral/poster
MS: Crystallography schools to promote interdisciplinarity in science, Social media and new frontiers for spreading crystallographic
Keywords: crystallography schools; education; crystallography outreach; interdisciplinary science; social media;

Crystallographic education in real and reciprocal spacechromechrome

Dubravka Sisak Jung

DECTRIS, Baden-Daettwil, Switzerland

External Resource:
Video Link


11:45am - 12:05pm
ID: 953 / MS-96: 5
General interest
Oral/poster
MS: Crystallography schools to promote interdisciplinarity in science
Keywords: teaching; symmetry; Latin America; LACA

Teaching crystallographic symmetry in Latin America. A 10-year review and perspectives.

Leopoldo Suescun

Facultad de Química, Universidad de la República, Montevideo, Uruguay

External Resource:
Video Link


12:05pm - 12:25pm
ID: 884 / MS-96: 6
General interest
Oral/poster
MS: Crystallography schools to promote interdisciplinarity in science
Keywords: crystallography education, pandemic remote instruction, instructional resource requirements

High impact crystallography skills development through local undergraduate curriculum and regional workshops and schools

Louise Nicole Dawe

Wilfrid Laurier University, Waterloo, Canada

External Resource:
Video Link


12:25pm - 12:45pm
ID: 1570 / MS-96: 7
General interest
Oral/poster
MS: Crystallography schools to promote interdisciplinarity in science
Keywords: Education, interdisciplinarity, CSD, Data, Training

Crystallography for all – Using the CSD to help promote interdisciplinarity in science

Suzanna Ward, Ilaria Gimondi

The Cambridge Crystallographic Data Centre (CCDC), Cambridge, United Kingdom

External Resource:
Video Link
 

 
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