Calculation of Absolute Protein-Ligand Binding Affinity Using Path and Endpoint Approaches

Article, Other literature type English OPEN
Lee, Michael S.; Olson, Mark A.;

A comparative analysis is provided of rigorous and approximate methods for calculating absolute binding affinities of two protein-ligand complexes: the FKBP protein bound with small molecules 4-hydroxy-2-butanone and FK506. Our rigorous approach is an umbrella sampling ... View more
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