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20212026
most citedLeveraging Analog Quantum Computing with Neutral Atoms for Solvent Configuration Prediction in Drug Discovery

11 citations

researchers with a paper here

Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

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physics.chem-ph2025

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…

physics.chem-ph2025★ 1 cited

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…