Accelerated Enveloping Distribution Sampling to Probe the Presence of Water Molecules.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.3c00109
Abstract: Determining the presence of water molecules at protein-ligand interfaces is still a challenging task in free-energy calculations. The inappropriate placement of water molecules results in the stabilization of wrong conformational orientations of the ligand. With… read more here.
Keywords: enveloping distribution; water; water molecules; accelerated enveloping ... See more keywords