Journal
JOURNAL OF COMPUTATIONAL PHYSICS
Volume 228, Issue 6, Pages 2092-2099Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jcp.2008.11.023
Keywords
Method of images; Electrostatic interaction; Reaction field; Poisson-Boltzmann equation; Hybrid explicit/implicit solvation models
Funding
- National Institutes of Health [1R01GM083600-02]
- Charlotte Research Institute
- Duke Postdoctoral Fellowship
- NATIONAL INSTITUTE OF GENERAL MEDICAL SCIENCES [R01GM083600] Funding Source: NIH RePORTER
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In this paper, we report a new development of image charge approximations of reaction fields for a charge inside a dielectric spherical cavity immersed in an ionic solvent with arbitrary ionic strength. This new development removes the requirement of low ionic strength of the solvent in a previous result [S. Deng, W. Cai, Extending the fast multipole method for charges inside a dielectric sphere in an ionic solvent: high-order image approximations for reaction fields, J. Comput. Phys. 227 (2007) 1246-1266], thus extending the applicability of the image charge approximations of reaction fields in the modeling of biomolecular solvation. (C) 2008 Elsevier Inc. All rights reserved.
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