collaborators

1 paper

cs.AI2025

DynaMate: An Autonomous Agent for Protein-Ligand Molecular Dynamics Simulations

Salomé Guilbert, Cassandra Masschelein, Jeremy Goumaz +2

Force field-based molecular dynamics (MD) simulations are indispensable for probing the structure, dynamics, and functions of biomolecular systems, including proteins and protein-l…