Discrete Image Approximations of Ionic Solvent Induced Reaction Field to Charges

Discrete Image Approximations of Ionic Solvent Induced Reaction Field to Charges

Year:    2007

Communications in Computational Physics, Vol. 2 (2007), Iss. 5 : pp. 1007–1026

Abstract

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.

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Journal Article Details

Publisher Name:    Global Science Press

Language:    English

DOI:    https://doi.org/2007-CiCP-7936

Communications in Computational Physics, Vol. 2 (2007), Iss. 5 : pp. 1007–1026

Published online:    2007-01

AMS Subject Headings:    Global Science Press

Copyright:    COPYRIGHT: © Global Science Press

Pages:    20

Keywords: