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QVADIS: A package to compute proton transfer pathways in proteins

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2007

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Gesellschaft für Informatik e. V.

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Proton transfer reactions play an important role in many areas of biology. We reimplemented a method introduced by Taraphder et al. to characterize putative proton transfer pathways in proteins along hydrogen bonded networks and could re- trace their results on cytochrome P450cam. By combining this method with our established Q-HOP approach to compute proton transfer probabilities we present here to our best knowledge for the first time a general program package to characterize proton transfer pathways in biomolecules accounting for both side chain flexibility and transfer kinetics.

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Kunz, Kerstin; Helms, Volkhard (2007): QVADIS: A package to compute proton transfer pathways in proteins. German conference on bioinformatics – GCB 2007. Bonn: Gesellschaft für Informatik e. V.. PISSN: 1617-5468. ISBN: 978-3-88579-209-3. pp. 111-122. Regular Research Papers. Potsdam. September 26-28, 2007, Potsdam,

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