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Session Overview |
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| 9:00am - 6:30pm |
School - Electron: Electron Crystallography School Location: virtual Chair: Xiaodong Zou Chair: Louisa Meshi Chair: Lukáš Palatinus Website - virtual Videos I: Introduction -
Kolb: ADT -
Hovmöller: RED Videos II: Mugnaiolli: From precession... - Abrahams: Continuos rotation... - Yonekura: 3D ED ... Videos III: Hadermann: X-ray and electron... - Hovmoller: Symmetry... - Meshi: Unit cell ... Videos IV: Xu: Sample preparation... - Nannenga: Data collection... - Willhammar: cRed data collection ... Videos V: Gonen: MicroEd... - Sponsors |
Workshop - Data: When should small molecule crystallographers publish raw diffraction data? Location: virtual Chair: Amy Sarjeant Chair: Simon John Coles Website - virtual |
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| 8:30am - 4:30pm |
School - Aperiodic 2: Workshop on Aperiodic and Magnetic Structure for Beginners Location: Institute of Physics, Czech Academy of Sciences Chair: Václav Petříček Chair: Margarida Henriques |
Workshop - Olex: Olex2 workshop Location: virtual Chair: Horst Puschmann |
| 9:00am - 5:00pm |
School - Electron 3: Electron Crystallography School Location: virtual Chair: Xiaodong Zou Chair: Louisa Meshi Chair: Lukáš Palatinus Videos I: Murshudov: Refinement of macromolecular... -
Yamashita: Coot... Videos III: Palatinus: PETS and Jana 2006... - Palatinus: Dynamic refinement... Videos IV: Afonine: Phenix... - Afonine: Phenix-sof demo... QA. |
Workshop - ICDD: ICDD workshop Location: virtual Chair: Thomas Nelson Blanton Chair: Jose Miguel Delgado Virtual workshop |
| 12:30pm - 5:00pm |
Workshop - MSB: Methods of Structural Biology Location: Biocev Chair: Jan Dohnalek Chair: Jan Stránský |
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| 9:00am - 1:00pm |
Workshop - APEX: APEX4 Workshop (Bruker) Location: virtual Website - virtual |
| 9:00am - 3:00pm |
Workshop - MX: MX Raw image data and metadata, formats and validation Location: virtual |
| 9:00am - 4:30pm |
Workshop - WDQA: Data quality assesment Location: 221-2 Chair: Julian Henn |
| 2:00pm - 5:00pm |
School - Electron 4: Electron Crystallography School Location: Club H Chair: Xiaodong Zou Chair: Louisa Meshi Chair: Lukáš Palatinus |
| 5:30pm - 6:30pm |
Opening: Opening ceremony Chair: Ivana Kuta Smatanova Chair: Pavlína Řezáčová |
| 6:30pm - 7:00pm |
Opening music: Music Ensemble Website |
| 7:00pm - 7:50pm |
Ewald: Ewald prize lecture Chair: Suzanna Ward Olga Kennard |
| 8:00pm - 10:00pm |
Welcome: Welcome drink and refreshment Location: Exhibition and poster area |
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| 9:00am - 9:50am |
KN-1: Quantum Crystallography: Past, Present, and Future Location: Terrace 2A Chair: Krzysztof Wozniak 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 |
KN-3: High Pressure Crystallography Unlimited Location: Club A Chair: Arthur Haozhe Liu Leonid Dubrovinsky |
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| 9:50am - 10:20am |
Morning break 1: Exhibition, posters, coffee/tea Location: Exhibition and poster area |
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| 10:20am - 12:45pm |
MS-1: Structural bioinformatics Location: Club B Chair: Janusz Marek Bujnicki Chair: Jiri Cerny Invited: Zhichao Miao (UK) |
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) |
MS-3: Crystallographic approaches for designing new framework materials (including post-synthetic modification) Location: 223-4 Chair: Yue-Biao Zhang Chair: Sergei Alexandrovich Sapchenko |
MS-4: Quantum crystallography challenges and newest accomplishments Location: Club C Chair: PIERO MACCHI Chair: Dietmar Stalke Invited: Alessandro Genoni (France), Nicolas Claiser (France) |
MS-5a: Crystal structure prediction Location: Terrace 2A Chair: Qiang Zhu Invited: Ivan Kruglov (Russia), Graeme Day (UK) |
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) |
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) |
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) |
| SMS-1: Session in the memory of An-Pang Tsai: from quasicrystals to catalysis Location: 221-2 Chair: Marc de Boissieu Chair: Yasushi Ishii |
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| 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 |
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| 1:30pm - 2:30pm |
CS-1: Commercial session: Bruker / Incoatec Location: Terrace 2A Chair: Martin Adam Chair: Joerg Wiesmann 60 min company presentation |
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| 2:45pm - 3:45pm |
MS-5b: Crystal structure prediction Location: 223-4 Chair: Qiang Zhu Chair: Rajeev Ahuja |
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| 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) |
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) |
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) |
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) |
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) |
MS-14: Perovskites Location: Terrace 2B Chair: Chris Ling Chair: Philip Lightfoot Invited: James Rondinelli (USA), Joke Hadermann (Belgium) |
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) |
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| 2:55pm - 5:55pm |
SF-1: Software Fayre 1 Location: 221-2 Chair: Martin Lutz |
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| 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) |
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| 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
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Poster - 02 Drug design: Drug design Chair: Begoña Heras Chair: Anton V. Zavialov
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Poster - 03 Structure prediction: Crystal structure prediction Chair: Qiang Zhu
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Poster - 04 Photochemistry: Solid state photo chemistry
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Poster - 05 MOF: Metal-organic frameworks Chair: Sergei Alexandrovich Sapchenko Chair: Yue-Biao Zhang
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Poster - 06 Perovskites: Perovskites Chair: Philip Lightfoot Chair: Chris Ling
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Poster - 07 Powder: Powder diffraction - general, structure refinement
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| Poster - 08 General: General interest
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Workshop - High Score: Easy automation and more accurate analysis with High Score Plus (V4) Location: virtual Website - virtual |
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| 6:10pm - 7:00pm |
KN-4: Crystal forms in pharmaceutical applications Location: Terrace 2B Chair: Marijana Đaković Susan Reutzel-Edens |
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 |
KN-6: The Coronavirus Structural Task Force Location: Club A Chair: Marcin Nowotny Andrea Thorn |
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| 7:15pm - 10:15pm |
IUCr: IUCr assembly Location: Club H Chair: Sven Lidin Chair: Alex Ashcroft Chair: Luc Van Meervelt IUCr assembly 1 Videos: Finance report -
Part 2 |
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| 9:00am - 9:50am |
KN-7: Electron crystallography of molecular crystals Location: Terrace 2A Chair: Václav Petříček Lukáš Palatinus |
KN-8: Order and disorder in metal-ion battery materials Location: Terrace 2B Chair: Radovan Cerny Artem Abakumov |
KN-9: Crystalline sponge, metal-organic assembles Location: Club A Chair: Masaki Kawano Makoto Fujita |
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| 9:50am - 10:20am |
Morning break 2: Exhibition, posters, coffee/tea Location: Exhibition and poster area |
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| 10:20am - 12:45pm |
MS-17: Automation in bio-crystallography: tools, perspectives and applications Location: Club A Chair: Santosh Panjikar Chair: Melanie Vollmar Invited: Katherine McAuley (UK), Jose Marquez (France) |
MS-18a: Phase transitions in complex materials (structure and magnetism) I Location: Terrace 2B Chair: Yuichi Shimakawa Chair: Alexandra Gibbs Invited: Midori Amano Patino (Japan), Patrick Woodward (USA) |
MS-19: Crystal structures of pharmaceutical and organic compounds from electron diffraction Location: Terrace 2A Chair: Ute Kolb Chair: Petr Brazda Invited: Enrico Mugnaioli (Italy), Brent Nannega (USA) |
MS-20: Dynamic frameworks Location: Club C Chair: Christopher SUMBY Chair: Michael John Zaworotko Invited: Hoi Ri Moon (Republic of Korea), Yao Chen (China) |
MS-21: Structure, modeling and properties of quasicrystals Location: Club B Chair: Michael Engel Chair: Cesar Baban Pay Gómez Invited: Tsunemoto Yamada (Japan), Priya Subramanian (UK) |
MS-22: Methods and software developments for magnetic-structure analysis Location: 223-4 Chair: J. Manuel Perez-Mato Invited: Juan Rodriguez-Carvajal (Spain), Václav Petříček (Czech Republic) |
MS-23: Ptychography: present and near future Location: Club D Chair: Manuel Guizar Sicairos Chair: Julio Cesar da Silva Invited: Chris Jacobsen (USA), Julian Reinhardt (USA) |
MS-24: Data-driven discovery in crystallography Location: Club H Chair: Olivier C. Gagné Chair: Anton Oliynyk Invited: Wenhao Sun (USA), Aria Mansouri Tehrani (Switzerland) |
| SF-2: Software Fayre 2 Location: 221-2 Chair: Martin Lutz |
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| 12:45pm - 2:45pm |
Lunch 2: Exhibition, posters, lunches Location: Exhibition and poster area |
Meeting ECA1: ECA Council Meeting Location: Club H Chair: Udo Heinemann Chair: Arie van der Lee ECA council meeting 1 |
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| 1:30pm - 2:00pm |
CS-2: Commercial session: Xenocs Location: Terrace 2A Chair: Jerome Boutant Chair: Milan Dopita 30 min company presentation |
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| 2:00pm - 2:30pm |
CS-3: Why Spot-Cap® is the best option for protein purification (Chromotek) Location: Terrace 2A Chair: Milan Dopita 30 min company presentation |
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| 2:45pm - 5:10pm |
MS-25: Structural biology against coronavirus/covid-1 Location: Club A Chair: Sarah EJ Bowman Chair: Lu Zhang Chair: Gianluca Santoni Invited: Xuhui Huang (China) |
MS-26: Solution scattering and combined techniques for biological systems, including component dynamics Location: Club B Chair: Frank Gabel Chair: Masaaki Sugiyama Invited: Mitsunori Ikeguchi (Japan), Anne Martel (France) |
MS-27: New trends in pharmaceutical materials Location: Club D Chair: Nikoletta B. Bathori Chair: Laszlo Fabian Invited: Tonglei Li (USA), Doris Braun (Austria) |
MS-28: Theory and practice of supramolecular synthons in crystal engineering Location: Club C Chair: Seiji Tsuzuki Chair: Alessia Bacchi |
MS-29: Texture, strain and structure in metals and ceramics Location: 223-4 Chair: David Rafaja Ivnited: Efthymios Polatidis (Switzerland), Jana Šmilauerová (Czech Republic) |
MS-30: Magnetic structures of novel and functional materials Location: Club H Chair: Virginie Simonet Chair: Václav Petříček Invited: Wei Tian (USA), Jonathan White (Switzerland) |
MS-31: Recent advances in instrumentation Location: Terrace 2B Chair: Ehrenfried Zschech Chair: Michele Cianci Invited: Wenbing Yun (USA), Andrew Thomson (France) |
MS-32: Recent advances in electron crystallography techniques Location: Terrace 2A Chair: Jim Ciston Chair: Mauro Gemmi Invited: Hongyj Xu (Sweden), Emanuela Liberti (UK) |
| SMS-2: Exemplary practice in chemical, biological and materials database archiving Location: 221-2 Chair: Suzanna Ward Chair: Genji Kurisu Invited: Ian Bruno (UK), Stephen Burley (USA) |
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| 5:10pm - 6:10pm |
Afternoon break 2: Poster session A2, exhibition, coffee/tea Location: Exhibition and poster area |
Poster - 09 Automation in bio: Automation in biocrystallography Chair: Santosh Panjikar Chair: Melanie Vollmar
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Poster - 10: Solution scattering Chair: Frank Gabel Chair: Masaaki Sugiyama
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Poster - 11 Viruses: Structural biology of viruses
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Poster - 12 Supramolecular: Theory and practice of supramolecular synthons in crystal engineering Chair: Alessia Bacchi Chair: Seiji Tsuzuki
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Poster - 13 Data: Crystallographic data Chair: Olivier C. Gagné Chair: Anton Oliynyk
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Poster - 14 Instrumentation: Advances in instrumentation Chair: Michele Cianci Chair: Ehrenfried Zschech
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Poster - 15 Films: Crystallographic analysis of thin films and surfaces Chair: Milan Dopita
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| Poster - 16 Texture, defects: Texture, strain, stress, real structure Chair: David Rafaja
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| 6:10pm - 7:00pm |
KN-10: Gjonnes medal lecture Location: Terrace 2A Chair: Louisa Meshi Ute Kolb, Sven Hovmöller |
KN-11: Dithiadiazolyl radicals as building blocks for molecular magnetic materials Location: Terrace 2B Chair: Václav Petříček Delia Haynes |
KN-12: Structural hybrid methods to probe membrane transport nanomachines in pathogenic bacteria Location: Club A Chair: Julie Bouckaert Natalie Strynadka |
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| 7:15pm - 10:15pm |
IUCr-2: IUCr assembly Location: Club H Chair: Sven Lidin Chair: Luc Van Meervelt Chair: Alex Ashcroft IUCr assembly 2 |
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| 9:00am - 9:50am |
KN-13: Structural flexibility and disorder in functional materials Location: Terrace 2A Chair: Brendan Kennedy Andrew Goodwin |
KN-14: Quantum crystallography and spintronic materials Location: Terrace 2B Chair: Krzysztof Wozniak Piero Macchi |
KN-15: Time resolved macromolecular crystallography Location: Club A Chair: Ivana Kuta Smatanova Arwen R Pearson |
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| 9:50am - 10:20am |
Morning break 3: Exhibition, posters, coffee/tea Location: Exhibition and poster area |
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| 10:20am - 12:45pm |
MS-33: CryoEM for macromolecules - from single particles to microcrystals Location: Club A Chair: Jan Pieter Abrahams Chair: Jiri Novacek Invited: Nenad Ban (Switzerland), Dimple Karia (Netherlands) |
MS-34a: Structural biology of enzymes, mechanism and regulation Location: Club B Chair: Mirjam Czjzek Invited: Liang Wu (UK), Orsolya Barabas (Germany) |
MS-35: Polymorphism and structural transformation of organic crystals from synthesis to characterization Location: Club D Chair: Kenneth D. M. Harris Chair: Doris E. Braun Invited: David Bryce (Canada), Franziska Emmerling (Germany) |
MS-36: Generalizations of crystallographic groups and their applications Location: 221-2 Chair: Gregory L McColm Chair: Eden Delight Miro Invited: Pavel Kalouguine (France), Martin Cramer Pedersen (Denmark) |
MS-37: Total scattering Location: Terrace 2A Chair: Pierre Bordet Chair: Emil Bozin Invited: Stephan Rosenkranz (USA), Bo Brummerstedt Iversen (Denmark) |
MS-38: Structural, electronic and magnetic ordering: From fundamental physics to functionality Location: Club C Chair: Javier Sanchez-Benitez Chair: Ovidiu Garlea Invited: Christian Balz (USA), Mark Senn (UK) |
MS-39: Quantum crystallography in materials science Location: Terrace 2B Chair: Simon Grabowsky Chair: Jean-Michel Gillet Invited: Rebecca Scatena (UK), Cherif Matta (Canada) |
MS-40: New applications of coherent scattering Location: 223-4 Chair: Ian Robinson Chair: Christian Gutt Invited: Johanned Ihli (Switzerland), Foivos Perakis (Sweden) |
| SMS-3: Online crystallography: Tools, apps and web services Location: Club H Chair: Eugene Krissinel Chair: Christian Bertram Hübschle Invited: Mois Ilia Aroyo (Spain), Victor Lamzin (Germany) |
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| 12:45pm - 2:45pm |
ECA-ECM: ECM programme committees Location: Club H Chair: Sylvain Ravy ECM programme committee meetings -Versaille,Padova |
Lunch 3: Exhibition, posters, lunches Location: Exhibition and poster area |
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| 1:00pm - 2:00pm |
Meeting 3 - Journals: Commission on Journals open meeting Location: Club A Chair: Andrew Allen Chair: Peter Raymond Strickland |
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| 1:30pm - 2:00pm |
CS-4: Commercial session - MiTeGen: Innovations in Crystallography and CryoEM Location: Terrace 2A Chair: Milan Dopita 30 min company presentation |
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| 2:50pm - 3:40pm |
PL-1: How data have revealed the structural universe Location: Panorama Chair: John Richard Helliwell Helen Berman |
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| 3:45pm - 4:40pm |
Bragg: W.H. and W.L. Bragg Prize Location: Panorama Chair: Elena Boldyreva |
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| 4:40pm - 5:40pm |
Afternoon break 3: Poster session B1, exhibition, coffee/tea Location: Exhibition and poster area |
Poster - 17 Biocrystallography: Macromolecular and biological crystallography
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Poster - 18 CryoEM: Cryo-EM Chair: Jose-Maria Carazo Chair: Jiri Novacek
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Poster - 19 Pharmaceutical: Pharmaceutical materials Chair: Nikoletta B. Bathori Chair: Laszlo Fabian Comment |
Poster - 20 Polymorphism: Polymorphism Chair: Doris E. Braun Chair: Kenneth D. M. Harris
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Poster - 21 Quantum: Quantum crystallography Chair: Chérif F. Matta Chair: Anna Maria Makal Chair: PIERO MACCHI Chair: Katarzyna N. Jarzembska
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Poster - 22 Ptychography: Ptychography, imaging, coherent scattering Chair: Sine Larsen Chair: Ian Robinson
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| 6:30pm - 7:15pm |
Refreshment: Refreshment Location: Exhibition and poster area |
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| 7:15pm - 8:45pm |
Cultural programme: Concert - Dvorak ensemble Ensemble Website |
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| 9:00am - 9:50am |
KN-16: MicroED: conception, practice and future opportunities Location: Terrace 2A Chair: Louisa Meshi Tamir Gonen |
KN-17: In-situ and In-operando diffraction Studies of Li Ion Battery Electrodes Location: Terrace 2B Chair: Radovan Cerny Gwenaelle Rousse |
KN-18: Electron density, and its interplay with the energy and properties of molecules and solids Location: Club A Chair: Catharine Esterhuysen Julia Contreras-Garcia |
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| 9:50am - 10:20am |
Morning break 4: Exhibition, posters, coffee/tea Location: Exhibition and poster area |
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| 10:20am - 12:45pm |
MS-41: Macromolecular machines and hybrid methods to crystallography Location: Club B Chair: Michael Landsberg Chair: Dmitry Svergun Invited: Kristina Djinovic-Carugo (Austria), Tanmay Bharat (India) |
MS-42: Novel techniques and insights into in vitro and in situ crystallisation for X-ray and electron diffraction. Location: Club A Chair: Lars Redecke Chair: Fasseli Coulibaly Invited: Haruki Hasegawa (USA), Alexandra Ros (USA) |
MS-43: Solid state reactions and dynamics Location: Terrace 2B Chair: Franziska Emmerling Chair: Javier Marti-Rujas Invited: Hiroyoshi Ohtsu (Japan), Paolo Pio Mazzeo (Italy) |
MS-44: Beyond pure point diffraction: Theory and application of diffuse scattering Location: Club H Chair: Nicolae Strungaru Chair: Uwe Grimm Invited: Chrizaldi Neil Manibo (Germany), Ella Mara Schmidt (Germany) |
MS-45: Frustrated magnetic order and emerging science Location: Club C Chair: Romain Sibille Chair: Geetha Balakrishnan Invited: Beauvois Ketty (France), Nicolas Gauthier (USA) |
MS-46: In-situ and in operando studies of battery materials Location: Club D Chair: Vanessa Kate Peterson Chair: Claire Villevieille Invited: Karena Chapman (USA), Sandrine Lyonnard (France) |
MS-47a: Nanocrystalline materials I Location: 223-4 Chair: Cinzia Giannini Chair: Jinong Zhu Invited: Junliang Sun (China), Ulf Olsson (Sweden) |
MS-48: Combination of X-rays and electrons for structure characterization Location: Terrace 2A Chair: Joke Hadermann Chair: Junliang Sun Invited: Stef Smeets (Netherlands), Tatiana Gorelik (Germany) |
| SF-3: Software Fayre 3 Location: 221-2 Chair: Martin Lutz Chair: Claudia Millán |
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| 12:45pm - 2:45pm |
Lunch 4: Exhibition, posters, lunches Location: Exhibition and poster area |
Meeting ECA2: ECA Council Meeting Location: Club H Chair: Udo Heinemann Chair: Arie van der Lee ECA council meeting 2 |
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| 1:00pm - 2:00pm |
Workshop - Journals: Journal Author Workshop. From data to publication Location: Club A Chair: Andrew Allen Chair: Michele Zema Panelists: Elspeth Garman (Acta D); Chiara Massera (Acta E); Andrew Allen (Editor-in-Chief) Managing editors and IUCr staff: Louise Jones (Acta D); Michele Zema (Executive Outreach Officer) |
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| 2:45pm - 5:10pm |
MS-49: Protein design and engineering Location: Club A Chair: Charlotte Uetrecht Chair: Sheena McGowan |
MS-51: Molecular magnets and metal-organic frameworks including quantum crystallography approaches Location: Club B Chair: Jozef Kozisek Chair: Verónica Paredes-García Invited: Ivan Němec (Czech Republic), Lorraine Andrade Malaspina (France) |
MS-52: Combining X-ray diffraction and spectroscopy to characterise materials Location: Terrace 2A Chair: Carlo Meneghini Chair: Siegbert Schmid Invited: Ilaria Carlomagno (Italy), Marco Giorgetti (Italy) |
MS-53: Function and application of porous crystals Location: Club C Chair: Karena Chapman Chair: Fernando Uribe-Romo |
MS-54: Materials for energy conversion and storage Location: Terrace 2B Chair: Jean-Marc Joubert Chair: Stefan Adams Invited: Yaroslav Filinchuk (Belgium), Kent Griffith (USA) |
MS-55(47b): Nanocrystalline materials II Location: 223-4 Chair: Cinzia Giannini Chair: Jinong Zhu |
MS-56: Analysis of the fine structure in electron diffraction data Location: Club H Chair: Tatiana Gorelik Chair: Xiaodong Zou Invited: Paul Voyles (USA), Cheuk-Wai Tai (Sweden) |
SMS-4: Using crystallography for education during the pandemic Location: Club D Chair: Oluwatoyin Asojo Invited: Karsten Theis (USA) |
| 2:55pm - 5:55pm |
SF-4: Software Fayre 4 Location: 221-2 Chair: Martin Lutz |
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| 5:10pm - 6:10pm |
Afternoon break 4: Poster session B2, exhibition, coffee/tea Location: Exhibition and poster area |
Poster - 23 Protein design: Protein design and engineering Chair: Sheena McGowan Chair: Charlotte Uetrecht
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Poster - 24 Crystallization: Crystallization Chair: Duane Choquesillo-Lazarte
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Poster - 25 Electron: Electron crystallography Chair: Petr Brazda
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Poster - 26 Spectroscopy: Combining X-Ray Diffraction and Spectroscopy to Characterise Materials Chair: Carlo Meneghini Chair: Siegbert Schmid |
Poster - 27 Magnetism: Magnetic structures, magnetic materials
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Poster - 28 Porous: Porous materials Chair: Karena Chapman Chair: Fernando Uribe-Romo
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Poster - 29 Solid state: Solid state reactions and dynamics Chair: Javier Marti-Rujas Chair: Franziska Emmerling
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| Poster - 30 Nano: Nanomaterials Chair: Cinzia Giannini Chair: Jinong Zhu
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Poster - 31 Total: Total scattering Chair: Emil Bozin Chair: Pierre Bordet
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Poster - 32 Theory: Theoretical crystallography
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| 6:10pm - 7:00pm |
KN-19: X-ray absorption spectroscopy and materials science: recent advances Location: Terrace 2A Chair: Giuliana Aquilanti Federico Boscherini |
KN-20: The benefits of Scanning Precession Electron Diffraction to access to the crystallographic phases and orientations of nanomaterials Location: Terrace 2B Chair: Louisa Meshi Edgar Rauch |
KN-21: How limitless antibodies are generated by V(D)J recombination Location: Club A Chair: Marcin Nowotny Wei Yang |
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| 8:00pm - 10:00pm |
Boat trip: Boat trip with raut Extra fee |
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| 9:00am - 9:50am |
KN-22: Record High superconductivity in sodalite-like rare-earth hydrides stabilized at high pressures Location: Terrace 2A Chair: Arthur Haozhe Liu Yanming Ma |
KN-23: Novel insights on biomineralization using x-rays and optical coherent diffraction based imaging Location: Terrace 2B Chair: Juan Manuel Garcia-Ruiz Virginie Chamard |
KN-24: Regulation of gene expression by transcription factors and RNA-binding proteins Location: Club A Chair: Pavlína Řezáčová Udo Heinemann |
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| 9:50am - 10:20am |
Morning break 5: Posters, coffee/tea Location: Exhibition and poster area |
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| 10:20am - 12:45pm |
MS-57: Neutron scattering - sources, applications Location: Terrace 2B Chair: Matthew Paul Blakeley Chair: Flora Meilleur Chair: Esko Oksanen Invited: Gloria Borgstahl (USA), Svetlana Antonyuk (UK) |
MS-58: Ultra-high resolution macromolecular crystallography and quantum biocrystallography Location: Club A Chair: Christian Jelsch Chair: Alexander Wlodawer Invited: Paulina Dominiak (Poland), Maciej Kubicki (Poland) |
MS-59: Crystal chemistry with emerging technology I Location: Terrace 2A Chair: Consiglia Tedesco Chair: Toru Asahi Invited: Sota Sato (Japan), Marijana Dakovic (Croatia) |
MS-60: Composite and incommensurate modulated crystals: structural and physical properties Location: Club B Chair: Sylvain Ravy Chair: Sander van Smaalen Invited: Stephan J. Skinner (UK), Vincent Jacques (France) |
MS-61: Magnetic structures at extreme conditions and in extreme samples Location: Club D Chair: Angel M. Arevalo-Lopez Chair: Andrzej Katrusiak Invited: Elena Solana-Madruga (UK), Dawid Pinkowicz (Poland) |
MS-62: The mineral/life interface - prebiotic chemistry, biomineralization, advanced biomimetic materials Location: Club C Chair: Juan Manuel Garcia-Ruiz Chair: Giuseppe Falini Invited: Boaz Pokroy (Israel), Abel Moreno (Mexiko) |
MS-63: Catalysis: functionalized materials studied by XRD and XAFS Location: 223-4 Chair: Valérie Briois Chair: Andreas Roodt Invited: Elisa Borfecchia (Italy), Ola F Wendt (Sweden) |
MS-64: In-situ and time resolved electron crystallography Location: Club H Chair: Andrew Alexander Stewart Chair: Eva Olsson Invited: David Flannigan (USA), Maria Batuk (Belgium) |
| 12:45pm - 2:45pm |
Lunch 5: Posters, lunches Location: Exhibition and poster area |
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| 1:00pm - 2:30pm |
ECA - GIG-1: ECA - GIG-1 Young Crystallographers Location: Club A |
ECA - SIG-12: ECA - SIG-12 Crystallography of Functional Materials Location: 223-4 |
ECA - SIG-1: ECA - SIG-1 Macromolecular Crystallography Location: Club D |
ECA - SIG-3: ECA - SIG-3 Aperiodic Crystals Location: virtual |
ECA - SIG-5: ECA - SIG-5 Mineral and Inorganic Crystallography Location: Club B SIG - 5 |
ECA - SIG-6: ECA - SIG-6 Instrumentation and Experiment Location: Club C |
Meeting - Quantum: Commission on Quantum Crystallography Open Meeting Location: Club H Chair: Paulina Maria Dominiak |
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| 1:45pm - 2:45pm |
ECA - SIG-4: ECA - SIG-4 Electron Crystallography Location: 221-2 |
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| 2:00pm - 2:45pm |
ECA - GIG-3: ECA - GIG-3 Education in Crystallography Location: virtual |
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| 2:45pm - 5:10pm |
MS-65: Graphs, tilings and crystal structures Location: Club D Chair: Mark Loyola Chair: Bernd Souvignier Invited: Vladislav A. Blatov (Russia), Jean-Guillaume Eon (Brazil) |
MS-66: Integrative structural biology: The next 50 years of the Protein Data Bank Location: Club H Chair: Stephen K. Burley Chair: Dina Schneidman Invited: Andrej Sali (USA), Fei Xu (China) |
MS-67: Crystallization mechanisms of small molecule systems Location: Terrace 2B Chair: Duane Choquesillo-Lazarte Invited: Ian Rosbottom (UK), Aurora Cruz-Cabeza (UK) |
MS-68: Symmetry aspects of magnetic order and magnetic properties Location: Club B Chair: Mois Ilia Aroyo Chair: Margarida Henriques Invited: Laura Chaix (France), Fabio Orlandi (UK) |
MS-69a: Complex crystal structures - chemical crystallography Location: Club A Chair: Marie Colmont Chair: Sergey V. Krivovichev |
MS-70: Matter at extreme conditions at SR and XFEL: complementarity of spectroscopy and diffraction Location: Club C Chair: Angelika Dorothea Rosa Chair: Ulf Zastrau Invited: Virginia Monteseguro (Spain, ESRF), Emma McBride (USA, SLAC) |
MS-71a: Disordered materials: spectroscopic and scattering techniques I Location: Terrace 2A Chair: Simon Billinge Chair: Angela Trapananti Invited: Takeshi Egami (USA), Shinya Hosokawa (Japan) |
MS-72: New methods and strategies in NMR crystallography - in Honour of Francis Taulelle Location: 223-4 Chair: Martin Dracinsky Chair: David Bryce Invited: Sharon Ashbrook (UK), Lyndon Emsley (Switzerland) |
| 2:55pm - 5:55pm |
SF-5: Software Fayre 5 Location: 221-2 Chair: Martin Lutz Chair: Claudia Millán |
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| 5:10pm - 6:10pm |
Afternoon break 5: Poster session C1, coffee/tea Location: Exhibition and poster area |
Poster - 33 Chemical: Chemical crystallography
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Poster - 34 Catalysis: Catalysis Chair: Valérie Briois Chair: Andreas Roodt
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Poster - 35 Modulated: Composite and Incommensurate Modulated Crystals Chair: Sander van Smaalen Chair: Sylvain Ravy
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Poster - 36 Disordered: Disordered materials Chair: Simon Billinge Chair: Angela Trapananti
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Poster - 37 Biomineralization: Biomineralization, advanced biomimetic materials Chair: Giuseppe Falini Chair: Juan Manuel Garcia-Ruiz
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Poster - 38 Energy: Materials for energy conversion and storage Chair: Stefan Adams Chair: Jean-Marc Joubert
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Poster - 39 Neutrons: Neutron scattering Chair: Esko Oksanen Chair: Matthew Paul Blakeley Chair: Jiri Kulda
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| Poster - 40 NMR: NMR crystallography Chair: David Bryce Chair: Martin Dracinsky
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| 6:10pm - 7:00pm |
KN-25: A Crystallographic Snapshot of SARS-CoV-2 Main Protease Maturation Process and the Discovery of Inhibitors Location: Club A Chair: Julie Bouckaert Glaucius Oliva |
KN-26: Complexity in crystals and minerals Location: Terrace 2A Chair: Milan Rieder Sergey Krivovichev |
KN-27: The crystal and the rose: On the impact of crystals and crystallography in art and mind Location: Terrace 2B Chair: Abel MORENO Juan Manuel García-Ruiz |
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| 7:10pm - 7:50pm |
PL-2: In situ and ex situ studies of battery materials with magnetic resonance and diffraction methods Location: Terrace 2A Chair: Juergen Senker Clare Grey |
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| 7:50pm - 10:15pm |
IUCr-3: IUCr assembly Location: Club H Chair: Sven Lidin Chair: Luc Van Meervelt Chair: Alex Ashcroft IUCr assembly 3 |
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| 9:00am - 9:50am |
KN-28: 4th generation SR and XFEL facilities: new era in crystallography and material science Location: Terrace 2A Chair: Elena Boldyreva Aleksandr Blagov |
KN-29: Crystal engineering of adaptive smart materials: from mechanical bending to self-healing Location: Terrace 2B Chair: Masaki Kawano Malla Reddy |
KN-30: Structure guided inhibitor discovery targeting a membrane receptor involved in atherosclerosis Location: Club A Chair: Julie Bouckaert Arockiasamy Arulandu |
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| 9:50am - 10:20am |
Morning break 6: Posters, coffee/tea Location: Exhibition and poster area |
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| 10:20am - 12:45pm |
MS-73: Machine learning in biological and structural sciences Location: Terrace 2B Chair: Rita Giordano Chair: Harold Roger Powell Invited: Melanie Vollmar (UK), Sergei Grudinin (France) |
MS-74: Structural biology of receptors, signaling and membrane proteins Location: Club A Chair: SUSAN KAY BUCHANAN Chair: Michael Parker Invited: Robert Keenan (USA), Isabel Moraes (UK) |
MS-75: Small- and Wide-Angle Scattering for industrial materials far from equilibrium Location: Club D Chair: Jan Ilavsky Chair: Semra IDE Invited: Masato Ohnuma (Japan), Elliot Paul Gilbert (Australia) |
MS-76(59b): Crystal chemistry with emerging technology II Location: Club C Chair: Consiglia Tedesco Chair: Toru Asahi |
MS-77(71b): Disordered materials: spectroscopic and scattering techniques II Location: 223-4 Chair: Simon Billinge Chair: Angela Trapananti Invited: Lars G. M. Pettersson (Sweden), Maxwell Terban (Germany) |
MS-78: Science meets art: X-ray spectrometry and X-ray diffraction in art and archaeology Location: Club H Chair: Gilberto Artioli Chair: Sebastian Bette Invited: Katrien Keune (Netherlands), Christoph Berthold (Germany) |
MS-79(69b): Complex structures of minerals and inorganic materials Location: Club B Chair: Marie Colmont Chair: Sergey V. Krivovichev |
MS-80: 4th generation SR and XFEL Facilities Location: Terrace 2A Chair: Makina Yabashi Chair: Sofia Diaz-Moreno Invited: Jean Susini (France) |
| 12:45pm - 2:45pm |
Lunch 6: Posters, lunches Location: Exhibition and poster area |
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| 1:00pm - 2:30pm |
ECA - SIG-11: ECA - SIG-11 Crystallography under Extreme Conditions Location: Club A |
ECA - SIG-13: ECA - SIG-13 Molecular Structure and Chemical Properties Location: virtual |
ECA - SIG-14: ECA - SIG-14 Dynamics, Disorder, Diffuse Scattering Location: Club D |
ECA - SIG-2: ECA - SIG-2 Quantum Crystallography Location: Club H |
ECA - SIG-9: ECA - SIG-9 Crystallographic Computing Location: virtual |
ECA-1: ECA EC meeting 2 Location: Club C Chair: Udo Heinemann Chair: Arie van der Lee ECA EC meeting |
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| 1:45pm - 2:45pm |
ECA - SIG-7: ECA - SIG-7 Molecular Interaction and Recognition Location: virtual |
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| 2:45pm - 3:50pm |
SMS-6: Spectroscopy applied to electrochemistry: operando studies Location: Club C Chair: Jasper Rikkert Plaisier Chair: Dibyendu Bhattacharyya Invited: Moniek Tromp (The Netherlands), Mahalingam Balasubramanian (USA) |
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| 2:45pm - 5:10pm |
MS-81: Nucleic acids and binding proteins structure and function Location: Club A Chair: Stephen Neidle Chair: Charles Bond Invited: Millie Georgiadis (USA), Liliya Yatsunyk (USA) |
MS-82: Handling of big data in crystallography Location: 223-4 Chair: Wladek Minor Chair: Brinda Vallat |
MS-83: High pressure crystallography Location: Terrace 2A Chair: Lars Ehm Chair: Jon Henry Eggert Chair: Vitali Prakapenka Chair: Przemyslaw Dera Merged sessions |
MS-85: Science meets art: Crystallography and cultural heritage Location: Club H Chair: Alicja Rafalska-Lasocha Chair: Petr Bezdicka Invited: Koen Janssens (Belgium), Sebastian Bette (Germany) |
MS-86: Modular structure of inorganic and mineral compounds Location: Club D Chair: Isabella Pignatelli Chair: Berthold Stöger Invited: Olivier Perez (France), Marie Colmont (France) |
MS-87: Topological materials Location: Terrace 2B Chair: Yugui Yao Chair: Wenhui Duan Chair: Avadh B. Saxena Invited: Tomasz Dietl (Poland), Xiang Li (China) |
MS-88: Quantum crystallography research Location: Club B Chair: Yu-Sheng Chen Chair: Katarzyna N. Jarzembska Invited: Sophie E. Canton (Hungary), Simon Grabowsky (Switzerland)
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| 2:55pm - 5:55pm |
SF-6: Software Fayre 6 Location: 221-2 Chair: Martin Lutz Chair: Claudia Millán |
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| 3:55pm - 5:25pm |
SMS-5: Advances in data and model validation in biomolecular Small-Angle Scattering: Impacts on data and meta-data recording and data archiving Location: Club C Chair: Javier Perez Chair: Thomas Weiss Invited: Dina Schneidman (Israel), Thomas Grant (USA) |
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| 5:10pm - 6:10pm |
Afternoon break 6: Poster session C2, coffee/tea Location: Exhibition and poster area |
Poster - 41 Receptors: Structural biology of receptors, membrane proteins Chair: SUSAN KAY BUCHANAN Chair: Michael Parker
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Poster - 42 Enzymes: Structural biology of enzymes Chair: Mirjam Czjzek
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Poster - 43 Nucleic acid: Nucleic acids and binding proteins structure and function Chair: Charles Bond Chair: Stephen Neidle
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Poster - 44 Art: Crystallography in art and archaeology Chair: Petr Bezdicka Chair: David Hradil
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Poster - 45 Minerals: Complex structures of minerals and inorganic materials Chair: Marie Colmont Chair: Sergey V. Krivovichev Chair: Milan Rieder
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Poster - 46 SAXS: SAXS, SANS Chair: Semra IDE Chair: Jan Ilavsky
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Poster - 47 Synchrotron and XFEL: Synchrotron and XFEL facilities Chair: Sofia Diaz-Moreno Chair: Makina Yabashi
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| 6:10pm - 7:00pm |
KN-31: The contribution of crystallography to new vaccine formulations Location: Terrace 2A Chair: Graciela Carlota Díaz de Delgado Marcia Fantini |
KN-32: Crystallography and cultural heritage - On beauty, science and passion Location: Terrace 2B Chair: Jose Miguel Delgado Gilberto Artioli |
KN-33: Overview of Global Neutron Sources, Instruments and Initiatives Location: Club A Chair: Jiri Kulda Ken Andersen |
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| 8:00pm - 11:55pm |
Dinner: Conference dinner Location: National House extra fee |
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| 9:00am - 9:50am |
KN-34: Fabrication and Characterization of Inhomogeneity-free Polymer Gels Location: Club A Chair: Marijana Đaković Mitsushiro Shibayama |
KN-35: The Science of Symmetry Breaking Location: Terrace 2A Chair: Oksana Zaharko Harold Stokes |
KN-36: Metadata and checkCIF for raw diffraction data in realising ultimate crystallographic objectivity Location: Terrace 2B Chair: John Richard Helliwell Loes Kroon-Batenburg |
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| 9:50am - 10:20am |
Morning break 7: Coffee/tea Location: Exhibition and poster area |
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| 10:20am - 12:45pm |
MS-89: Fragment Screening, LCP, and Automation Location: Club B Chair: Alice Douangamath Chair: Lisa J. Keefe Invited: Martin Noble (UK), Kenton Longenecker (USA) |
MS-90: Structure solution and poorly crystalline materials Location: Terrace 2A Chair: Angela Altomare Invited: Martin Schmidt (Germany), Katharine Page (USA) |
MS-91: Time-resolved phase evolution, interaction & crystallization in soft matter: Integrative approaches Location: Club C Chair: Mitsuhiro Shibayama Chair: Jrjeng Ruan Invited: Julia Kornfield (USA), Christine M. Papadakis (Germany) |
MS-92 (34b): Structural biology of enzymes, mechanism and regulation II Location: Club A Chair: Mirjam Czjzek |
MS-93: Non-covalent interactions in crystal engineering I Location: Terrace 2B Chair: Giuseppe Resnati Chair: Petra Bombicz Invited: Deepak Chopra (India), Karah Knope (USA) |
MS-94: Organic minerals, metal-organic frameworks, and metal-oxygen clusters: the emergent interface of geochemistry and crystal engineering Location: Club D Chair: Igor Huskić Chair: Tomoji Ozeki Invited: Helen Maynard-Casely (Australia), Ulrich Kortz (Germany) |
MS-95: Advanced methods for analysis of XAFS and crystallographic data Location: 223-4 Chair: Marco Giorgetti Chair: Paula Macarena Abdala Invited: Paola D'angelo (Italy), Rocco Caliandro (Italy) |
MS-96: Crystallography schools to promote interdisciplinarity in science Location: Club H Chair: Alice Brink Chair: Serena Chiara Tarantino Invited: Diego German Lamas (Argentina), Marielle Yasmine Agbahoungbata (Benin) |
| SMS-7: Hydrogen rich compounds: design, properties & phase transitions at high pressures Location: 221-2 Chair: Artem R Oganov Chair: Alexander Goncharov Invited: Chris J. Pickard (UK), Dmitry Semenok (Russia) |
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| 12:45pm - 2:45pm |
Lunch 7: Lunches Location: Exhibition and poster area |
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| 2:45pm - 5:10pm |
MS-100: Stimuli-responsive crystalline compounds Location: Club B Chair: Chiara Massera Chair: Ivan Halasz Invited: Tomce Runcevski (USA), Helena Shepherd (UK) |
MS-101 (18b): Phase transitions in complex materials (structure and magnetism) II Location: Club A Chair: Yuichi Shimakawa Chair: Alexandra Gibbs |
MS-102: Crystallography using large volume presses and diamond anvil cells Location: Terrace 2B Chair: Shanti Deemyad Chair: Ronald MILETICH Invited: Natalia Dubrovinskaia (Germany), Siddharth Saxena (UK) |
MS-103: XAS and crystallography allied for geomaterials and environmental problems Location: 223-4 Chair: J. Fred Mosselmans Chair: Annalisa Martucci Invited: Giuseppe Cruciani (Italy), Georgia Cametti (Switzerland) |
MS-104: Diffraction imaging, grain mapping in materials and art Location: Terrace 2A Chair: Jonathan Paul Wright Chair: Sine Larsen Invited: Ashley Bucsek (USA), Frederik Vanmeert (Belgium) |
MS-97: New methods to fight the pandemic Location: Panorama Chair: Jane Shelby Richardson Chair: Nicholas Mark Pearce Invited: Jasmine Young (USA), Tristan Croll (UK) |
MS-98: 2D type crystals and their heterostructures Location: Club C Chair: Matteo Bosi Chair: Adela Rodríguez-Romero Invited: Eli Sutter (USA), Xinliang Feng (Germany) |
MS-99: Non-covalent interactions in crystal engineering II Location: Club D Chair: Giuseppe Resnati Chair: Petra Bombicz Invited: Andrea Pizzi (Italy), Christian Jelsch (France) |
| 5:10pm - 6:10pm |
Afternoon break 7: Coffee/tea Location: Exhibition and poster area |
Poster - 48 Fragment screening: Fragment screening Chair: Alice Douangamath Chair: Lisa J. Keefe
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Poster - 49 Non-covalent: Non-covalent interactions in crystal engineering Chair: Petra Bombicz Chair: Giuseppe Resnati
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Poster - 50 High Pressure: High Pressure Crystallography Chair: Przemyslaw Dera Chair: Jon Henry Eggert Chair: Lars Ehm Chair: Vitali Prakapenka
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Poster - 51 Stimuli: Stimuli-responsive crystalline compounds Chair: Chiara Massera Chair: Ivan Halasz
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Poster - 52 Time-resolved: Time resolved phase evolution, interaction and crystallization in soft matter Chair: Jrjeng Ruan Chair: Mitsuhiro Shibayama
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Poster - 53 Phase transitions: Structure and phase transitions in advanced materials Chair: Alexandra Gibbs Chair: Yuichi Shimakawa
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Poster - 54 Methods: Methods Date and time of the session to be determined. |
| Poster - 55 XAFS: XAFS Chair: Paula Macarena Abdala Chair: Marco Giorgetti
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| 6:10pm - 7:00pm |
PL-3: The structural biology of pathogenic amyloid fibrils Location: Panorama David Eisenberg |
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| 7:00pm - 7:45pm |
Closing ceremony: Poster prizes, closing Location: Panorama |
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| 8:10am - 5:00pm |
Train trip Pilsen: Plzeň Chair: David Havlíček Prague (8:13 CHANGE - Pilsen, excursion in brewery, lunch, Pilsen - Prague (departure 15:22) |
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| 2:00pm - 6:00pm |
Workshop - Resolution matters: Resolution Matters:- Discover the pathway from a high resolution 2D scan to the best phase analysis (Panalytical) Location: virtual Join us on 25th August 2pm with Alejandro Rodríguez Navarro Register Here: www.malvernpanalytical.com/IUCr2021
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| 2:00pm - 8:00pm |
School - Computing: Crystallographic Computing School Location: virtual Chair: Martin Lutz Chair: Claudia Millán The Computing School will cover aspects that are relevant to all fields of crystallographic computing. As the main topic we will focus on the determination and the use of eigenvectors and eigenvalues and their applications in the different fields of crystallography. Applications range from the well known principal component analysis and other statistical and machine learning techniques to modelling using Markov processes, or optimization of functions. Fields such as image processing, information theory, and crystallography make use of these in many of its most fundamental methods. It impacts directly macromolecular crystallography in both phasing and refinement aspects. In small molecule crystallography and materials science research, it allows the understanding of very fundamental physical properties of matter. In this school, our aim is to learn and teach about this general topic from the computing aspect of the fundamentals, but also the computing tools and the data. |
School - ePDF: School on electron PDF (pair-distribution function) Location: virtual Chair: Tatiana Gorelik virtual meeting |
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| 2:00pm - 8:00pm |
School - Computing 2: Crystallographic Computing School Location: virtual Chair: Martin Lutz Chair: Claudia Millán The Computing School will cover aspects that are relevant to all fields of crystallographic computing. As the main topic we will focus on the determination and the use of eigenvectors and eigenvalues and their applications in the different fields of crystallography. Applications range from the well known principal component analysis and other statistical and machine learning techniques to modelling using Markov processes, or optimization of functions. Fields such as image processing, information theory, and crystallography make use of these in many of its most fundamental methods. It impacts directly macromolecular crystallography in both phasing and refinement aspects. In small molecule crystallography and materials science research, it allows the understanding of very fundamental physical properties of matter. In this school, our aim is to learn and teach about this general topic from the computing aspect of the fundamentals, but also the computing tools and the data. |
School - ePDF 2: School on electron PDF (pair-distribution function) Chair: Tatiana Gorelik virtual meeting |
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| 2:00pm - 8:00pm |
School - Computing 3: Crystallographic Computing School Location: virtual Chair: Martin Lutz Chair: Claudia Millán The Computing School will cover aspects that are relevant to all fields of crystallographic computing. As the main topic we will focus on the determination and the use of eigenvectors and eigenvalues and their applications in the different fields of crystallography. Applications range from the well known principal component analysis and other statistical and machine learning techniques to modelling using Markov processes, or optimization of functions. Fields such as image processing, information theory, and crystallography make use of these in many of its most fundamental methods. It impacts directly macromolecular crystallography in both phasing and refinement aspects. In small molecule crystallography and materials science research, it allows the understanding of very fundamental physical properties of matter. In this school, our aim is to learn and teach about this general topic from the computing aspect of the fundamentals, but also the computing tools and the data. |