Poster session abstracts

Radomír Kužel

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

Adam J Simpkin¹, Jens M H Thomas¹, Ronan M Keegan², Daniel J Rigden¹

¹Institute of Integrative Biology, University of Liverpool, Liverpool L69 7ZB, England; ²STFC, Rutherford Appleton Laboratory, Research Complex at Harwell, Didcot OX11 0FA, England

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

Josef Houser^1,2, Stanislav Kozmon^1,3, Deepti Mishra¹, Zuzana Hammerova², Michaela Wimmerova^1,2,4, Jaroslav Koca^1,2

¹Central European Institute of Technology, Masaryk University, Kamenice 5, 625 00 Brno, Czech Republic; ²National Centre for Biomolecular Research, Masaryk University, Kamenice 5, 625 00 Brno, Czech Republic; ³Institute of Chemistry, Slovak Academy of Sciences, Dubravska cesta 9, 845 38 Bratislava, Slovak Republic; ⁴Department of Biochemistry, Faculty of Science, Masaryk University, Kotlarska 2, 611 37 Brno, Czech Republic

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

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

University of Salerno, Fisciano, Italy

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

Mudassar Ali Khan^1,2, Mohd. Quadir Siddiqui³, Ashok K Varma^1,2

¹Advanced Centre for Treatment Research and Education in Cancer, Kharghar, Navi Mumbai, India; ²Homi Bhabha National Institute, Mumbai, India; ³Alberta RNA Research and Training Institute, Department of Chemistry and Biochemistry, University of Lethbridge, 4401 University Drive, Lethbridge, AB T1K 3M4, Canada

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De novo detection of symmetry in cryo-EM density maps

Michal Tykač¹, Jiří Černý¹, Garib N. Murshudov²

¹Czech Academy of Sciences, Prague, Czech Republic; ²MRC Laboratory of Molecular Biology

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

José Javier Burgos-Mármol¹, Ronan M. Keegan², Eugene Krissinel², Daniel J. Rigden¹

¹ISMIB, University of Liverpool, Liverpool, United Kingdom; ²UKRI-STFC, Rutherford Appleton Laboratory, Didcot, United Kingdom

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

Mihaly Varadi, PDBe-KB Consortium

EMBL-EBI, Hinxton, United Kingdom

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EvoDock: Optimization of protein-ligand binding interfaces

Maximilian Edich¹, Marcel Friedrichs²

¹University of Hamburg; ²Bielefeld University

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

Zheng Chen^1,2, W. Bret Church¹, Karine Bastard¹, Anthony P. Duff³, Thomas Balle^1,2

¹Sydney Pharmacy School, Faculty of Medicine and Health, The University of Sydney, NSW 2006, Australia; ²Brain and Mind Centre, The University of Sydney, Camperdown, NSW 2050, Australia; ³Australian Nuclear Science and Technology Organisation, New Illawarra Road, Lucas Heights, NSW 2234, Australia

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Base pairs and their higher order structures

Małgorzata Cabaj, Paulina Dominiak

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

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

Algirdas Grybauskas, Saulius Gražulis

Vilnius University Life Sciences Center, Saulėtekio al. 7, 10257 Vilnius, Lithuania

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Patterson positivity combined with statistical matching can estimate unobserved intensities

Anders Kadziola

University of Copenhagen, Copenhagen, Denmark

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

HYEJIN YOON¹, Soonmin Jang², Hyunah Jeong², Hyung Ho Lee¹

¹Seoul National University, Seoul, Korea, Republic of (South Korea); ²Sejong University, Seoul, Korea, Republic of (South Korea)

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

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

Molecular Bioinformatics, Goethe-University, Frankfurt am Main, Germany

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

Jaganathan Ramakrishnan, Archana Chinnamadhu, Kumaradhas Poomani

Laboratory of Biocystallography and Computational Molecular Biology, Department of Physics, Periyar University, Salem-636 011, India.

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The first hydration layer around biomolecules is site-specific

Lada Biedermannová, Bohdan Schneider

Institute of Biotechnology, Vestec near Prague, Czech Republic

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

Hsiao-Ching Yang¹, Shang-Wei Lin¹, Yung-Chi Ge¹, Ming-Yi Huang¹, Cheng-Han Yang¹, Wei-Min Liu¹, Anthony P. Duff², Chun-Ming Wu³, Yi-Kang Lan⁴, An-Chung Su⁴, Yi-Qi Yeh³, U-Ser Jeng^3,4, Pi-Tai Chou⁵

¹Department of Chemistry, Fu Jen Catholic University, Xinzhuang 24205, Taiwan; ²National Deuteration Facility, Australian Nuclear Science and Technology Organisation, Lucas Heights, NSW 2234, Australia; ³National Synchrotron Radiation Research Center, Hsinchu Science Park, Hsinchu 30076, Taiwan; ⁴Department of Chemical Engineering, National Tsing Hua University, Hsinchu 30013, Taiwan; ⁵Department of Chemistry, National Taiwan University, Taipei City 10617, Taiwan

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