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 - <p style="text-align: justify;">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.</p>