scholarly journals Potassium and sodium ions in a potassium channel studied by molecular dynamics simulations

2001 ◽  
Vol 1510 (1-2) ◽  
pp. 1-9 ◽  
Author(s):  
P.C. Biggin ◽  
G.R. Smith ◽  
I. Shrivastava ◽  
S. Choe ◽  
M.S.P. Sansom
Keyword(s):  
Molecular Dynamics ◽  
Potassium Channel ◽  
Molecular Dynamics Simulations ◽  
Sodium Ions ◽  
Dynamics Simulations

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

2016 ◽  
Vol 19 (4) ◽  
pp. 927-943 ◽  
Author(s):  
Katherine Baker ◽  
Duan Chen ◽  
Wei Cai
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Field Effect ◽  
Sodium Ions ◽  
Image Charge ◽  
Solvation Model ◽  
Reaction Field ◽  
Potassium Channel Kcsa ◽  
Charge Solvation ◽  
Dynamics Simulations

AbstractIn 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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