New preprint on arXiv! We propose a new technique to compute kinetic rates using multiple independent non-equilibrium (ratchet&pawl MD) simulations! We focused here on ligand unbinding kinetics, but this method can be applied to any situation where a reaction coordinate can be defined!
Kinetic rates calculation via non-equilibrium dynamics
This study introduces a novel computational approach based on ratchet-and-pawl molecular dynamics (rMD) for accurately estimating ligand dissociation kinetics in protein-ligand complexes. By integrati...
arxiv.org
