Publications de François Louis Mouvet

MiMiC: A high-performance framework for multiscale molecular dynamics simulations

Ursula Röthlisberger, François Louis Mouvet

MiMiC is a framework for performing multiscale simulations in which loosely coupled external programs describe individual subsystems at different resolutions and levels of theory. To make it highly efficient and flexible, we adopt an interoperable approach ...

2024

Advancing first principle-based molecular dynamics of biological systems with machine learning

François Louis Mouvet

Molecular dynamics (MD) simulations have emerged as a transformative approach to analyse molecular systems at the atomic level, offering valuable insights into complex biological processes. Many biological phenomena can only accurately be described by inco ...

EPFL2023

A multiple time step algorithm for trajectory surface hopping simulations

Ursula Röthlisberger, François Louis Mouvet, Pablo Jonas Baudin

A multiple time step (MTS) algorithm for trajectory surface hopping molecular dynamics has been developed, implemented, and tested. The MTS scheme is an extension of the ab initio implementation for Born-Oppenheimer molecular dynamics presented in the work ...

AIP Publishing2022

Recent Advances in First-Principles Based Molecular Dynamics

Ursula Röthlisberger, Viacheslav Bolnykh, Justin Villard, François Louis Mouvet

First-principles molecular dynamics (FPMD) and its quantum mechanical-molecular mechanical (QM/MM) extensions are powerful tools to follow the real-time dynamics of a broad variety of systems in their ground as well as electronically excited states. The co ...

AMER CHEMICAL SOC2022

Multidisciplinary Preclinical Investigations on Three Oxamniquine Analogues as New Drug Candidates for Schistosomiasis

Ursula Röthlisberger, François Louis Mouvet

Schistosomiasis is a disease of poverty affecting millions of people. Praziquantel (PZQ), with its strengths and weaknesses, is the only treatment available. We previously reported findings on three lead compounds derived from oxamniquine (OXA), an old ant ...

WILEY-V C H VERLAG GMBH2020