AquaMMapS: An Alternative Tool to Monitor the Role of Water Molecules During Protein–Ligand Association
Sign Up to like & getrecommendations! Published in 2018 at "ChemMedChem"
DOI: 10.1002/cmdc.201700564
Abstract: Unquestionably, water appears to be an active player in the noncovalent protein–ligand binding process, as it can either bridge interactions between protein and ligand or can be replaced by the bound ligand. Accordingly, in the… read more here.
Keywords: water; hydration sites; water molecules; association ... See more keywords
Prediction of the Favorable Hydration Sites in a Protein Binding Pocket and Its Application to Scoring Function Formulation
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.9b00619
Abstract: The important role of water molecules in protein-ligand binding energetics has attracted wide attention in recent years. A range of computational methods have been developed to predict the favorable locations of water molecules in a… read more here.
Keywords: scoring functions; binding pocket; water; hydration sites ... See more keywords