Program
SCHEDULE (CEST – Central European Summer Time)
Tuesday, June 29th
Schedule overview (CEST)
- 16:00
- 16:15
- 16:45
- 17:00
- 17:15
- 17:30
- 17:45
- 18:30
- 18:30
- 20:00
- 20:15
- 20:30
- 20:45
- 21:00
- 21:15
- 22:00
Tuesday, June 29th 2021
- Session Chair: Roland H. Stote
- Welcome and opening remarks
Roland Stote
IGBMC, CNRS - France - William Jorgensen
Department of Chemistry, Yale University - United States
Free-Energy Calculations Guide Drug Discovery for SARS-CoV-2 - Alessio Prunotto
Institute of Bioengineering, École Polytechnique Fédérale de Lausanne, and Department of Oncology, Ludwig Institute for Cancer Research, University of Lausanne - Switzerland
Molecular elucidation of the antibiotic resistance mechanism of New Delhi metallo-β-lactamase 1 - Pause with open poster and social rooms
- Hanoch Senderowitz
Department of Chemistry, Bar-Ilan University - Israel
The structure, dynamics and chloride conductance of WT and mutant CFTR as gleaned from MD simulations - Mariem Ghoula
Unité de Biologie Fonctionnelle et Adaptative - INSERM U1133, CNRS UMR 8251, Université de Paris - France
Structural analysis of the interaction between the SARS-CoV-2 Spike protein and the human ACE2 receptor and druggable pockets identification to inhibit the SARS-CoV-2 viral entry - Session Chair: Nigel Richards
- Gilda Loew Award Lecture
Carmen Domene
Department of Chemistry, University of Bath - United Kingdom
Studies of ion channel activation and modulation using computational approaches - Group Photo
- Break, Poster and Networking session
- An Ghysels
IBiTech - Biommeda Group, Ghent University - Belgium
Path sampling methodology for membrane permeability simulations - Jamie Platt
School of Chemistry, Cardiff University - United Kingdom
Accelerated Molecular Dynamics to Explore Binding of Transition Metals to Amyloid-β - Don Weaver
Krembil Brain Institute, University of Toronto - Canada
Alzheimer's is an Autoimmune Disease: An In Silico Study - Pause
- Stefano Serapian
University of Pavia - Italy
Modelling the Peculiar Reactivity of the Molecular Chaperone Trap1 - Carol Post
Purdue University, West Lafayette, IN - United States
Syk association with immune receptors, a unique entropy-driven mechanism to regulate protein interactions by phosphorylation - End of meeting day 1
Wednesday, June 30th
Schedule overview (CEST)
- 16:00
- 16:30
- 17:00
- 17:15
- 17:30
- 18:00
- 19:45
- 20:15
- 20:30
- 20:45
- 21:15
- 22:00
Wednesday, June 30th 2021
- Session Chair: Annick Dejaegere
- Adrian Mulholland
Centre for Computational Chemistry, School of Chemistry, University of Bristol - United Kingdom
Multiscale simulation for chemical biology: from enzyme evolution to interactive drug design in virtual reality - Maria Ramos
Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade do Porto - Portugal
Biodegrading plastic and other mechanistic studies - Pause
- Sophie Sacquin-Mora
Laboratoire Biochimie Théorique CNRS UPR9080 (LBT) – CNRS – IBPC - France
Moving pictures: Reassessing docking experiments with a dynamic view of protein interfaces - Computational Biology Award Lecture
Alex MacKerell
Computer-Aided Drug Design Center, Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland - United States
CHARMM Additive and Drude Polarizable Force Fields: The Long and Winding Road....to....Hey Jude - Break, Poster and Networking session
- Session Chair: Nathalie Reuter
- Montgomery Pettitt
The University of Texas Medical Branch - United States
Component Thermodynamics in Phase Separations - Adrien Nicolaï
Laboratoire Interdisciplinaire Carnot de Bourgogne (ICB), UMR 6303 CNRS - Université de Bourgogne Franche-Comté - France
Challenges in Protein Sequencing using 2-D MoS2 Nanopores : Answers from all-atom Molecular Dynamics - Pause with open poster and social rooms
- Franca Fraternali
Randall Centre for Cell and Molecular Biophysics, King’s College London - United Kingdom
Nanocapsule Designs for Antimicrobial Resistance - Charles L. Brooks, III
Departments of Chemistry and Biophysics, University of Michigan - United States
High-throughput free energy methods for ligand discovery and design using multi-site λ-dynamics - End of Meeting day 2
Thursday, July 1st
Schedule overview (CEST)
- 16:00
- 16:30
- 17:15
- 17:30
- 18:00
- 18:30
- 20:00
- 20:15
- 20:30
- 21:00
- 22:00
Thursday, July 1st 2021
- Session Chair: Vlad Cojocaru
- Modesto Orozco
University of Barcelona - Spain
Simulating epigenetic variants of DNA - Thomas E. Cheatham
University of Utah - United States
Recent successes in the simulation of nucleic acid structures - Pause
- Lennart Nilsson
Karolinska Institutet - Sweden
Simulations of hERG PAS Domain - Marco Cechinni
Institut de Chimie de Strasbourg – UMR7177 – University of Strasbourg - France
An Asymmetric Mechanism in a Symmetric Molecular Machine - Break, Poster and Networking session
- Session Chair: Roland H. Stote
- Gene Chong
University of Maryland Baltimore - United States
Enhanced Antibody-Fc Receptor Interactions Revealed by Antibody Glycoengineering and Replica Exchange Simulations - Vlad Cojocaru
Hubrecht Institute - Netherlands
Breaths, twists, and turns of atomistic nucleosomes with or without interaction partners - Klaus Liedl
University of Innsbruck - Austria
Antibodies exhibit multiple paratope states influencing VH–VL domain orientations - Closing comments
- End of Meeting day 3