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A Modified Nonlocal Continuum Electrostatic Model for Protein in Water and Its Analytical Solutions for Ionic Born Models

Published online by Cambridge University Press:  03 June 2015

Dexuan Xie  and
Hans W. Volkmer
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Abstract

A nonlocal continuum electrostatic model, defined as integro-differential equations, can significantly improve the classic Poisson dielectric model, but is too costly to be applied to large protein simulations. To sharply reduce the model’s complexity, a modified nonlocal continuum electrostatic model is presented in this paper for a protein immersed in water solvent, and then transformed equivalently as a system of partial differential equations. By using this new differential equation system, analytical solutions are derived for three different nonlocal ionic Born models, where a monoatomic ion is treated as a dielectric continuum ball with point charge either in the center or uniformly distributed on the surface of the ball. These solutions are analytically verified to satisfy the original integro-differential equations, thereby, validating the new differential equation system.

Keywords

92-0865N30Nonlocal continuum electrostatic modelsPoisson dielectric equationsprotein-water interface problemnonlocal ionic Born models

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Type
Research Article
Information
Communications in Computational Physics , Volume 13 , Issue 1 , January 2013 , pp. 174 - 194
Copyright
Copyright © Global Science Press Limited 2013

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