Predicting Protein-Ligand Binding and Unbinding Kinetics with Biased MD Simulations and Coarse-Graining of Dynamics: Current State and Challenges
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DOI: 10.1021/acs.jcim.3c00151
Abstract: The prediction of drug-target binding and unbinding kinetics that occur on time scales between milliseconds and several hours is a prime challenge for biased molecular dynamics simulation approaches. This Perspective gives a concise summary of… read more here.
Keywords: predicting protein; binding unbinding; unbinding kinetics; current state ... See more keywords