Volume 19, Issue 4
Investigating the Selectivity of KcsA Channel by an Image Charge Solvation Method (ICSM) in Molecular Dynamics Simulations

Katherine Baker, Duan Chen & Wei Cai

Commun. Comput. Phys., 19 (2016), pp. 927-943.

Published online: 2018-04

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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.

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@Article{CiCP-19-927, author = {}, title = {Investigating the Selectivity of KcsA Channel by an Image Charge Solvation Method (ICSM) in Molecular Dynamics Simulations}, journal = {Communications in Computational Physics}, year = {2018}, volume = {19}, number = {4}, pages = {927--943}, 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.

}, issn = {1991-7120}, doi = {https://doi.org/10.4208/cicp.130315.310815a}, url = {http://global-sci.org/intro/article_detail/cicp/11114.html} }
TY - JOUR T1 - Investigating the Selectivity of KcsA Channel by an Image Charge Solvation Method (ICSM) in Molecular Dynamics Simulations JO - Communications in Computational Physics VL - 4 SP - 927 EP - 943 PY - 2018 DA - 2018/04 SN - 19 DO - http://doi.org/10.4208/cicp.130315.310815a UR - https://global-sci.org/intro/article_detail/cicp/11114.html KW - AB -

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.

Katherine Baker, Duan Chen & Wei Cai. (2020). Investigating the Selectivity of KcsA Channel by an Image Charge Solvation Method (ICSM) in Molecular Dynamics Simulations. Communications in Computational Physics. 19 (4). 927-943. doi:10.4208/cicp.130315.310815a
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