The weighted ensemble (WE) path sampling strategy orchestrates quasi-independent parallel simulations that are run with intermittent communication to enhance sampling of rare events such as protein folding and binding. Trajectories are pruned or replicated in a way that encourages sampling of under-explored regions without biasing the dynamics. I will present recent advances in both WE methodology and software along with challenges that remain for the simulation of receptor-ligand unbinding processes and subsequent calculation of dissociation rate constants. <br/>

Towards atomistic simulations of receptor-ligand unbinding kinetics

254th National Meeting (2017)

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