Volume 13, Issue 1
A Modified Nonlocal Continuum Electrostatic Model for Protein in Water and Its Analytical Solutions for Ionic Born Models

Dexuan Xie and Hans W. Volkmer


Commun. Comput. Phys., 13 (2013), pp. 174-194.

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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 treatedas 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.

  • History

Published online: 2013-01

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