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Model development for the viral Kcv potassium channel.

Tayefeh, Sascha ; Kloss, Thomas ; Kreim, Michael ; Gebhardt, Manuela ; Baumeister, Dirk ; Hertel, Brigitte ; Richter, Christian ; Schwalbe, Harald ; Moroni, Anna ; Thiel, Gerhard ; Kast, Stefan M. (2009)
Model development for the viral Kcv potassium channel.
In: Biophysical journal, 96 (2)
Article, Bibliographie

Abstract

A computational model for the open state of the short viral Kcv potassium channel was created and tested based on homology modeling and extensive molecular-dynamics simulation in a membrane environment. Particular attention was paid to the structure of the highly flexible N-terminal region and to the protonation state of membrane-exposed lysine residues. Data from various experimental sources, NMR spectroscopy, and electrophysiology, as well as results from three-dimensional reference interaction site model integral equation theory were taken into account to select the most reasonable model among possible variants. The final model exhibits spontaneous ion transitions across the complete pore, with and without application of an external field. The nonequilibrium transport events could be induced reproducibly without abnormally large driving potential and without the need to place ions artificially at certain key positions along the transition path. The transport mechanism through the filter region corresponds to the classic view of single-file motion, which in our case is coupled to frequent exchange of ions between the innermost filter position and the cavity.

Item Type: Article
Erschienen: 2009
Creators: Tayefeh, Sascha ; Kloss, Thomas ; Kreim, Michael ; Gebhardt, Manuela ; Baumeister, Dirk ; Hertel, Brigitte ; Richter, Christian ; Schwalbe, Harald ; Moroni, Anna ; Thiel, Gerhard ; Kast, Stefan M.
Type of entry: Bibliographie
Title: Model development for the viral Kcv potassium channel.
Language: English
Date: 2009
Journal or Publication Title: Biophysical journal
Volume of the journal: 96
Issue Number: 2
Abstract:

A computational model for the open state of the short viral Kcv potassium channel was created and tested based on homology modeling and extensive molecular-dynamics simulation in a membrane environment. Particular attention was paid to the structure of the highly flexible N-terminal region and to the protonation state of membrane-exposed lysine residues. Data from various experimental sources, NMR spectroscopy, and electrophysiology, as well as results from three-dimensional reference interaction site model integral equation theory were taken into account to select the most reasonable model among possible variants. The final model exhibits spontaneous ion transitions across the complete pore, with and without application of an external field. The nonequilibrium transport events could be induced reproducibly without abnormally large driving potential and without the need to place ions artificially at certain key positions along the transition path. The transport mechanism through the filter region corresponds to the classic view of single-file motion, which in our case is coupled to frequent exchange of ions between the innermost filter position and the cavity.

Divisions: 10 Department of Biology > Plant Membrane Biophyscis (20.12.23 renamed in Biology of Algae and Protozoa)
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10 Department of Biology
Date Deposited: 21 Jun 2011 12:07
Last Modified: 05 Mar 2013 09:49
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