Accuracy and efficiency in computing electrostatic potential for an ion channel model in layered dielectric/electrolyte media

2014 ◽  
Vol 259 ◽  
pp. 488-512 ◽  
Author(s):  
Huimin Lin ◽  
Huazhong Tang ◽  
Wei Cai
2021 ◽  
Vol 1999 (1) ◽  
pp. 012127
Author(s):  
Ahmed Mahmood Khudhur ◽  
Ahmed M Shano ◽  
Abdul Salam Hassan Abbas

2011 ◽  
Vol 9 (4) ◽  
pp. 1056-1070 ◽  
Author(s):  
Zhenli Xu ◽  
Wei Cai ◽  
Xiaolin Cheng

AbstractA multiple-image method is proposed to approximate the reaction-field potential of a source charge inside a finite length cylinder due to the electric polarization of the surrounding membrane and bulk water. When applied to a hybrid ion-channel model, this method allows a fast and accurate treatment of the electrostatic interactions of protein with membrane and solvent. To treat the channel/membrane interface boundary conditions of the electric potential, an optimization approach is used to derive image charges by fitting the reaction-field potential expressed in terms of cylindric harmonics. Meanwhile, additional image charges are introduced to satisfy the boundary conditions at the planar membrane interfaces. In the end, we convert the electrostatic interaction problem in a complex inhomogeneous system of ion channel/membrane/water into one in a homogeneous free space embedded with discrete charges (the source charge and image charges). The accuracy of this method is then validated numerically in calculating the solvation self-energy of a point charge.


Peptides ◽  
1992 ◽  
pp. 171-173 ◽  
Author(s):  
I. L. Karle ◽  
J. L. Flippen-Anderson ◽  
S. Agarwalla ◽  
P. Balaram

2007 ◽  
Vol 33 (3) ◽  
pp. 183-194 ◽  
Author(s):  
E. Cagni ◽  
D. Remondini ◽  
P. Mesirca ◽  
G. C. Castellani ◽  
E. Verondini ◽  
...  

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