Discrete Image Approximations of Ionic Solvent Induced Reaction Field to Charges  

作　　者：Shaozhong Deng Wei Cai 

机构地区：[1]Department of Mathematics and Statistics,University of North Carolina at Charlotte,Charlotte,NC 28223-0001,USA.

出　　处：《Communications in Computational Physics》2007年第5期1007-1026,共20页计算物理通讯（英文）

基　　金：support of the National Science Foundation(grant numbers:DMS0408309,CCF-0513179);the Department of Energy(grant number:DEFG0205ER25678);the NERSC Computing Award for the work reported in this paper.

摘　　要：Two methods of discrete images are proposed to approximate the reaction field from ionic solvent for a point charge inside a dielectric spherical cavity.Fast and accurate calculation of such a reaction field is needed in hybrid explicit/implicit solvation models of biomolecules.A first-and a second-order image approximation methods,in the order of u=λa(λ–the inverse Debye screening length of the ionic solvent,a–the radius of the spherical cavity),are derived.Each method involves a point image at the conventional Kelvin image point and a line image along the ray from the Kelvin image point to infinity.Based on these results,discrete point images are obtained by using Jacobi-Gauss quadratures.Numerical results demonstrate that two to three point images are sufficient to achieve a 10−3 accuracy in the reaction field with the second-order image approximation.

关 键 词：Method of images reaction field ionic solvent hybrid solvation model. 

分 类 号：TP3[自动化与计算机技术—计算机科学与技术]