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Conventional molecular dynamics simulations are incapable of sampling many important interactions in biomolecular systems due to their high dimensionality and rough energy landscapes. To observe rare events and calculate transition rates in these systems, enhanced sampling is a necessity. In particular, the study of ligand-protein interactions necessitates a diverse ensemble of protein conformations and transition states, and for many systems this occurs on prohibitively long timescales.doi:10.26434/chemrxiv.7973759.v2 fatcat:luxqhptj4ffnzlwlcks2wjsqx4