Unbinding Kinetics of a p38 MAP Kinase Type II Inhibitor from Metadynamics Simulations.
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DOI: 10.1021/jacs.6b12950
Abstract: Understanding the structural and energetic requisites of ligand binding toward its molecular target is of paramount relevance in drug design. In recent years, atomistic free energy calculations have proven to be a valid tool to… read more here.
Keywords: unbinding kinetics; inhibitor; p38 map; map kinase ... See more keywords