Journal
COMMUNICATIONS IN COMPUTATIONAL PHYSICS
Volume 13, Issue 1, Pages 174-194Publisher
GLOBAL SCIENCE PRESS
DOI: 10.4208/cicp.170811.211011s
Keywords
Nonlocal continuum electrostatic models; Poisson dielectric equations; protein-water interface problem; nonlocal ionic Born models
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Funding
- National Science Foundation, USA [DMS-0921004]
- Division Of Mathematical Sciences
- Direct For Mathematical & Physical Scien [1226259] Funding Source: National Science Foundation
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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.
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