Mathias Rousset

LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

Stochastic thermodynamics, fluctuation theorems and molecular machines

A structure-based computational workflow to predict liability and binding modes of small molecules to hERG

OpenMM 7: Rapid development of high performance algorithms for molecular dynamics

A Method for Molecular Dynamics on Curved Surfaces

Robust and efficient configurational molecular sampling via Langevin dynamics

Active Particles in Complex and Crowded Environments

Computer Simulation of Liquids

Tinker 8: Software Tools for Molecular Design

Equalities and Inequalities: Irreversibility and the Second Law of Thermodynamics at the Nanoscale

The Adaptive Biasing Force Method: Everything You Always Wanted To Know but Were Afraid To Ask

Solvent dramatically affects protein structure refinement

Using Multistate Reweighting to Rapidly and Efficiently Explore Molecular Simulation Parameters Space for Nonbonded Interactions

Nonequilibrium candidate Monte Carlo is an efficient tool for equilibrium simulation

Efficient molecular dynamics using geodesic integration and solvent–solute splitting

Computing Equilibrium Free Energies Using Non-Equilibrium Molecular Dynamics

Langevin dynamics with constraints and computation of free energy differences

Free Energy Computations

Free Energy Computations