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Investigating the Selectivity of KcsA Channel by an Image Charge Solvation Method (ICSM) in Molecular Dynamics Simulations

Part of: Physiological, cellular and medical topics Higher-dimensional theory

Published online by Cambridge University Press:  12 April 2016

Katherine Baker ,
Duan Chen  and
Wei Cai
Katherine Baker
Affiliation:
Department of Mathematics and Statistics, University of North Carolina at Charlotte, Charlotte, NC 28223, USA
Duan Chen
Affiliation:
Department of Mathematics and Statistics, University of North Carolina at Charlotte, Charlotte, NC 28223, USA
Wei Cai*
Affiliation:
Department of Mathematics and Statistics, University of North Carolina at Charlotte, Charlotte, NC 28223, USA
*
*Corresponding author. Email addresses:[email protected] (K. Baker), [email protected] (D. Chen), [email protected] (W. Cai)
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Abstract

In this paper, we study the selectivity of the potassium channel KcsA by a recently developed image-charge solvation method (ICSM) combined with molecular dynamics simulations. The hybrid solvation model in the ICSM is able to demonstrate atomistically the function of the selectivity filter of the KcsA channel when potassium and sodium ions are considered and their distributions inside the filter are simulated. Our study also shows that the reaction field effect, explicitly accounted for through image charge approximation in the ICSM model, is necessary in reproducing the correct selectivity property of the potassium channels.

Keywords

Potassium ion channelselectivityimage charge solvation methodmolecular dynamics

MSC classification

Secondary: 31B05: Harmonic, subharmonic, superharmonic functions 92C05: Biophysics 65Z05: Applications to physics
Type
Research Article
Information
Communications in Computational Physics , Volume 19 , Issue 4 , April 2016 , pp. 927 - 943
Copyright
Copyright © Global-Science Press 2016 

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