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

Season 3 - Session 1: Simulating complex oxides

24 November 2022, 15:00-19:00 CET

Silke Biermann - École Polytechnique, Palaiseau
Correlated Transition Metal Oxides -- New Twists to Old Problems

Peter Mlkvik -  ETH Zurich
Influence of Ge substitution on the structural and electronic stability of the competing VO2 phases