Role of Water Molecules in Protein-Ligand Dissociation and Selectivity Discrimination: Analysis of the Mechanisms and Kinetics of Biomolecular Solvation Using Molecular Dynamics

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]

Authors

Tobias Hüfner-Wulsdorf

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Gerhard Klebe

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