54 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Laboratoire de Chimie ThéoriqueFR19 papers
- Sorbonne UniversitéFR19 papers
- Centre National de la Recherche ScientifiqueFR16 papers
- Institut Universitaire de FranceFR8 papers
- Laboratoire Jacques-Louis LionsFR6 papers
- Université Paris CitéFR6 papers
- Centre for Quantum Computation and Communication TechnologyAU5 papers
- Quark Pharmaceuticals (United States)US5 papers
- RMIT UniversityAU5 papers
- Université Paris 1 Panthéon-SorbonneFR5 papers
- Laboratoire Jean PerrinFR4 papers
- Australian Research CouncilAU3 papers
5 papers · 2 filters
QMCkl: A Kernel Library for Quantum Monte Carlo Applications
Emiel Slootman, Vijay Gopal Chilkuri, Aurelien Delval +16
Quantum Monte Carlo (QMC) methods deliver highly accurate electronic structure calculations but are computationally intensive. The quantum Monte Carlo kernel library (QMCkl) provid…
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…
Accelerating Molecular Dynamics Simulations with Foundation Neural Network Models using Multiple Time-Step and Distillation
Côme Cattin, Thomas Plé, Olivier Adjoua +3
We present a distilled multi-time-step (DMTS) strategy to accelerate molecular dynamics simulations using foundation neural network models. DMTS uses a dual-level neural network wh…
Interactive visualization of large molecular systems with VTX: example with a minimal whole-cell model
Maxime Maria, Valentin Guillaume, Simon Guionniere +10
VTX is an open-source molecular visualization software designed to overcome the scaling limitations of existing real-time molecular visualization software when handling massive mol…
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…