output
19972024
most citedEnhanced sampling methods for molecular dynamics simulations

357 citations

28 papers

cond-mat.soft2024★ 3 cited

Light-induced phase separation with finite wavelength selection in photophobic micro-algae

Isabelle Eisenmann, Alfredo L'Homme, Aliénor Lahlou +5

As for many motile micro-algae, the freshwater species Chlamydomonas reinhardtii can detect light sources and adapt its motile behavior in response. Here, we show that suspensions…

physics.bio-ph2023★ 15 cited

High efficient cyclic electron flow and functional supercomplexes in Chlamydomonas cells

Pierre Joliot, Julien Sellés, Françis-André Wollman +1

A very high rate for cyclic electron flow (CEF) around PSI (~180 s-1 or 210 s-1 in minimum medium or in the presence of a carbon source respectively) is measured in the presence of…

cs.LG2023★ 3 cited

Designing losses for data-free training of normalizing flows on Boltzmann distributions

Loris Felardos, Jérôme Hénin, Guillaume Charpiat

Generating a Boltzmann distribution in high dimension has recently been achieved with Normalizing Flows, which enable fast and exact computation of the generated density, and thus…

physics.chem-ph2022★ 10 cited

Explicit models of motions to understand protein side-chain dynamics

Nicolas Bolik-Coulon, Olivier Languin-Cattoën, Diego Carnevale +5

Nuclear magnetic relaxation is widely used to probe protein dynamics. For decades, most analyses of relaxation in proteins have relied successfully on the model-free approach, forg…

cond-mat.stat-mech2022★ 357 cited

Enhanced sampling methods for molecular dynamics simulations

Jérôme Hénin, Tony Lelièvre, Michael R. Shirts +2

Enhanced sampling algorithms have emerged as powerful methods to extend the utility of molecular dynamics simulations and allow the sampling of larger portions of the configuration…

physics.comp-ph2021★ 42 cited

Human learning for molecular simulations: the Collective Variables Dashboard in VMD

Jérôme Hénin, Laura J. S. Lopes, Giacomo Fiorin

The Collective Variables Dashboard is a software tool for real-time, seamless exploration of molecular structures and trajectories in a customizable space of collective variables.…