357 citations
- Centre National de la Recherche ScientifiqueFR27 papers
- Institut de Biologie Physico-ChimiqueFR23 papers
- Université Paris CitéFR10 papers
- Sorbonne Paris CitéFR9 papers
- Sorbonne UniversitéFR7 papers
- Université Paris DiderotFR7 papers
- Université Paris Sciences et LettresFR5 papers
- Laboratoire de Chimie ThéoriqueFR3 papers
- Qubit PharmaceuticalsFR3 papers
- BNP Paribas (France)FR2 papers
- Fondation de RothschildFR2 papers
- Brown UniversityUS1 paper
29 papers
Dual-LAO for calculating fast and robust relative binding free energies of simple and complex transformations
Narjes Ansari, Félix Aviat, Jérôme Hénin +2
Relative Binding Free Energy (RBFE) calculations are a cornerstone of rational hit-to-lead and lead optimization in modern drug discovery. However, the high computational cost and…
Lambda-ABF-OPES: Faster Convergence with High Accuracy in Alchemical Free Energy Calculations
Narjes Ansari, Zhifeng Francis Jing, Antoine Gagelin +5
Predicting the binding affinity between small molecules and target macromolecules while combining both speed and accuracy, is a cornerstone of modern computational drug discovery w…
Lambda-ABF: Simplified, Portable, Accurate and Cost-effective Alchemical Free Energy Computations
Louis Lagardère, Lise Maurin, Olivier Adjoua +4
We introduce an efficient and robust method to compute alchemical free energy differences, resulting from the application of multiple walker Adaptive Biasing Force (ABF) in conjunc…
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…
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…
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…