Tobias Hüfner-Wulsdorf, Gerhard Klebe. Role of Water Molecules in Protein-Ligand Dissociation and Selectivity Discrimination: Analysis of the Mechanisms and Kinetics of Biomolecular Solvation Using Molecular Dynamics. Journal of Chemical Information and Computer Sciences, 60(3):1818-1832, 2020. [doi]
Abstract is missing.