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Special Semester on Quantitative Biology analyzed by Mathematical Methods
Linz, October 1, 2007 - January 27, 2008
Exploring electron, proton and ion transport in proteins computationally.

Workshop on Ion Channels, Tue, 09 Oct, 2007

Speaker: Ernst-Walter Knapp

Abstract

We investigate the energetics of electron and proton transfer processes in proteins by a combination of techniques form statistical mechanics, electrostatics [1] and quantum chemistry [2]. Recently, we demonstrated that these methods are also capable to characterize the energetics of ammonium channels [3]. The general framework of the computational procedure will be outlined and a selection of applications will be shown.

[1] Ullmann, G.M. and E.W. Knapp: Electrostatic models for computing protonation and redox equilibria in protein, Eur. Biophys. J. 28 (1999) 533–551.
[2] M. Schmidt am Busch and E.W. Knapp: Accurate pKa determination for a heterogeneous set of organic molecules, ChemPhysChem 5 (2004) 1513–1522.
[3] H. Ishikita and E.W. Knapp: Protonation states of ammonia/ammonium in the hydrophobic pore of ammonia transporter protein AmtB, J. Am. Chem. Soc. 129 (2007) 1210-1215.

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