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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Bibliografski detalji
Glavni autor: Czodrowski, Paul
Daljnji autori: Klebe, Gerhard (Prof. Dr.) (Savjetnik disertacije)
Format: Dissertation
Jezik:engleski
Izdano: Philipps-Universität Marburg 2006
Teme:
Protonation states
pKa values
Protein-Ligand Komplexe
Electrostatics
Drug design
Protonatierungszustände
Drug Design
pKa Werte
Electrostatik
Medizin
Protein-ligand complexes
Medical sciences Medicine
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