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Tobias Wulsdorf

Tobias Hüfner-Wulsdorf

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Journal Articles

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2020
[j4]
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Tobias Hüfner-Wulsdorf, Gerhard Klebe:
Protein-Ligand Complex Solvation Thermodynamics: Development, Parameterization, and Testing of GIST-Based Solvent Functionals. J. Chem. Inf. Model. 60(3): 1409-1423 (2020)
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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. J. Chem. Inf. Model. 60(3): 1818-1832 (2020)
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Tobias Hüfner-Wulsdorf, Gerhard Klebe:
Advancing GIST-Based Solvent Functionals through Multiobjective Optimization of Solvent Enthalpy and Entropy Scoring Terms. J. Chem. Inf. Model. 60(12): 6654-6665 (2020)
2016
[j1]
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Michael Betz, Tobias Wulsdorf, Stefan G. Krimmer, Gerhard Klebe:
Impact of Surface Water Layers on Protein-Ligand Binding: How Well Are Experimental Data Reproduced by Molecular Dynamics Simulations in a Thermolysin Test Case? J. Chem. Inf. Model. 56(1): 223-233 (2016)

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