期刊
SIAM JOURNAL ON APPLIED MATHEMATICS
卷 71, 期 6, 页码 2093-2111出版社
SIAM PUBLICATIONS
DOI: 10.1137/110826436
关键词
implicit solvent; the Poisson-Boltzmann equation; dielectric boundary force; shape derivative
资金
- U.S. National Science Foundation (NSF) [DMS-0811259]
- NSF Center for Theoretical Biological Physics (CTBP) through the NSF [PHY-0822283]
- National Institutes of Health [R01GM096188]
- Zhejiang University, China
- NATIONAL INSTITUTE OF GENERAL MEDICAL SCIENCES [R01GM096188] Funding Source: NIH RePORTER
In an implicit-solvent description of molecular solvation, the electrostatic free energy is given through the electrostatic potential. This potential solves a boundary-value problem of the Poisson-Boltzmann equation in which the dielectric coefficient changes across the solute-solvent interface-the dielectric boundary. The dielectric boundary force acting on such a boundary is the negative first variation of the electrostatic free energy with respect to the location change of the boundary. In this work, the concept of shape derivative is used to define such variations, and formulas of the dielectric boundary force are derived. It is shown that such a force is always in the direction toward the charged solute molecules.
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