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

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
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Call Number: urn:nbn:de:hebis:04-z2019-04947
Publication Date: 2019-09-11
Date of Acceptance: 2019-10-22
Downloads: 87 (2024), 140 (2023), 87 (2022), 61 (2021), 13 (2020)
License: https://creativecommons.org/licenses/by-nc-nd/4.0/
Access URL: https://archiv.ub.uni-marburg.de/diss/z2019/0494
https://doi.org/10.17192/z2019.0494

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