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