Accelerated AIMMD, combining a descriptor-free PaiNN committor with a basin-restricted OPES bias, recovers protein–ligand unbinding rates within a small factor of experiment or unbiased-MD references, whereas standard AIMMD overshoots deep-well rates by orders of magnitude.
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Accelerated descriptor-free path sampling for protein-ligand binding kinetics
Accelerated AIMMD, combining a descriptor-free PaiNN committor with a basin-restricted OPES bias, recovers protein–ligand unbinding rates within a small factor of experiment or unbiased-MD references, whereas standard AIMMD overshoots deep-well rates by orders of magnitude.