Impact of Surface Water Layers on Protein-Ligand Binding: How Well Are Experimental Data Reproduced by Molecular Dynamics Simulations in a Thermolysin Test Case? - Michael Betz; Tobias Wulsdorf; Stefan G. Krimmer; Gerhard Klebe (J. Chem. Inf. Model., 2016)

Protein-Ligand Complex Solvation Thermodynamics: Development, Parameterization, and Testing of GIST-Based Solvent Functionals. - Tobias Hüfner-Wulsdorf; Gerhard Klebe (J. Chem. Inf. Model., 2020)

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 (J. Chem. Inf. Model., 2020)

Advancing GIST-Based Solvent Functionals through Multiobjective Optimization of Solvent Enthalpy and Entropy Scoring Terms. - Tobias Hüfner-Wulsdorf; Gerhard Klebe (J. Chem. Inf. Model., 2020)