Expanding the Toolbox for Computational Analysis in Rational Drug Discovery: Using Biomolecular Solvation to Predict Thermodynamic, Kinetic and Structural Properties of Protein-Ligand Complexes

Most biomolecular interactions occur in aqueous environment. Therefore, one must consider the interactions between proteins and water molecules when developing a drug molecule against a target protein. The study of these interactions is challenging using experimental techniques alone, therefore comp...

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Bibliographic Details

Main Author:	Hüfner, Tobias
Contributors:	Klebe, Gerhard (Prof. Dr.) (Thesis advisor)
Format:	Doctoral Thesis
Language:	English
Published:	Philipps-Universität Marburg 2019
Subjects:	Proteine Simulation Computerchemie Wasser Arzneimitteldesign Medizinische Chemie Thermodynamics Chemie Chemistry & allied sciences
Online Access:	PDF Full Text
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