About
Mixed-Gen Season 3
Season 3 - Session 7: Computational methods in biophysics for applications to drug discovery
1 June 2023, 15:00-19:00 CEST
Rommie Amaro - University of California, San Diego
In Situ Dynamics Reveal Unseen Vulnerabilities of Viral Glycoproteins
Giulia Paiardi - University of Heidelberg
The role of heparin in spike SARS-CoV-2 infection: from a model for heparan sulfates to a starting structure for antivirals
Mattia Bernetti - Istituto Italiano di Tecnologia
Using molecular simulations towards RNA targeting with small molecule drugs
Season 3 - Session 6: Simulation and modelling of non equilibrium systems
27 April 2023, 15:00-19:00 CEST
Debra Bernhardt - The University of Queensland
Nonequilibrium molecular simulation: predicting results when theories don’t exist
Benjamin Sorkin - Tel Aviv University
Universal relation between entropy and kinetics
Pasquale Digregorio - University of Barcelona
Active turbulence and topological defects in nematic liquid crystals
Season 3 - Session 5 : Data science in biophysics for applications to drug discovery
23 March 2023, 15:00-19:00 CET
Zoe Cournia - Academy of Athens
Predicting protein-membrane interfaces using molecular simulations and ensemble machine learning
Maurice Karrenbrock - University of Geneva
A nonequilibrium alchemical method for drug-receptor absolute binding free energy calculations: the role of restraints
Francesco Di Palma - Italian Institute of Technology
Unravelling the Ribosome stalling mechanism induced by the human XBP1u arresting peptide
Season 3 - Session 4: Simulation and modelling of electrochemical interfaces and capacitors
23 February 2023, 15:00-19:00 CET
Benjamin Rotenberg - Sorbonne University
Electrode/electrolyte interfaces: from electronic response to interfacial structure, dynamics and thermodynamics using classical molecular dynamics simulations
Mouyi Weng - EPFL
First-principles barrier simulations with implicit solvation model and electro-chemical potential
Geoffrey Monet - ENS Paris
Unified non-equilibrium simulation methodology for flow through nanoporous carbon membrane
Season 3 - Session 3: Soft matter and machine learning
26 January 2023, 15:00-19:00 CET
Laura Filion - Utrecht University
Soft matter and machine learning
Alessandro Coretti - University of Vienna
Learning mappings between equilibrium states of liquid systems using normalizing flows
Atreyee Banerjee - Max Planck Institute for Polymer Research
Glass Transition in Polymer Melts using Data-driven Methods
Season 3 - Session 2: Theory and numerical simulation of transport processes in condensed matter
15 December 2022, 15:00-19:00 CET
Stefano Baroni - SISSA, Trieste
Gauge invariance of transport coefficients: fathoming heat transport from the struggle to simulate it
Michele Simoncelli - University of Cambridge
Quantum thermal transport in solids: coherences, disorder, and viscosities
Shiva Darshan - Ecole des Ponts, ParisTech
Sticky coupling as a control variate for the computation of transport coefficients
Paolo Pegolo - SISSA, Trieste
Topology, oxidation states, and charge transport in ionic conductors
