Prediction of protonation states in ligand-protein complexes upon ligand binding

Prediction of protonation states in ligand-protein complexes upon ligand binding

Recent hardware development increase the computing power, in consequence many biological and chemical processes can now be successfully modelled in a way which was not to imagine 20 years ago. Examples of such processes are molecular dynamics studies of large biomolecules, the prediction of free ene...

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Bibliographic Details
Main Author: Czodrowski, Paul
Contributors: Klebe, Gerhard (Prof. Dr.) (Thesis advisor)
Format: Doctoral Thesis
Language:English
Published: Philipps-Universität Marburg 2006
Subjects:
Protein-ligand complexes
Protein-Ligand Komplexe
pKa values
Protonatierungszustände
Drug Design
pKa Werte
Drug design
Electrostatik
Protonation states
Medizin
Electrostatics
Medical sciences Medicine
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Call Number: urn:nbn:de:hebis:04-z2006-08011
Publication Date: 2006-12-21
Date of Acceptance: 2006-11-24
Downloads: 97 (2024), 77 (2023), 92 (2022), 145 (2021), 165 (2020), 89 (2019), 49 (2018)
License: https://rightsstatements.org/vocab/InC-NC/1.0/
Access URL: https://archiv.ub.uni-marburg.de/diss/z2006/0801
https://doi.org/10.17192/z2006.0801

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