SML: Innovative methodological developments for the high-performance simulation of complex biological systems

The primary objective of the IRP-SML is to develop methods for high-performance molecular simulation with the aim of understanding the function of complex biological assemblies, transcending the frontiers of traditional disciplines by uniting mathematicians, physicists, theoretical chemists and biologists on both sides of the Atlantic. Uniting scientists from the physical and theoretical chemistry, biology, biophysics and mathematics communities, IRP-SML members gather the scientific expertise that will allow the timescales of molecular simulations and of biology to be bridged, and the slow processes of living cells to be tackled. Such an ambitious objective requires at its core the development of new approaches leaning among others on artificial intelligence strategies for preferential sampling, most notably in the context of free-energy calculations, together with the search of reaction pathways, leveraging the many benefits of high-performance molecular simulations with utmost efficacy. Over the years, the team has gleaned milestone results in such diverse research areas as membrane transport, interaction with membrane, the membrane biological protein structure and function, as well as self-organized molecular systems. They also develop original approaches in the field of free-energy calculations to tackle rare events in biology. 

Supporting mechanism: International Research Project

Active dates: 2013-2025

Full listing of partner institutions:

CNRS

Commissariat à l’énergie atomique et aux énergies alternatives

École des Ponts ParisTech

Institut de Biologie Structurale

Laboratoire de Biochimie Théorique

Laboratoire d'Ingénierie des Systèmes Macromoléculaires

Université de Grenoble-Alpes

Université de Lorraine

Université de Paris

University of Chicago

University of Illinois at Urbana Champaign

Weill Cornell Medicine