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
Online Access:	PDF Full Text
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