期刊
SIAM REVIEW
卷 53, 期 4, 页码 683-720出版社
SIAM PUBLICATIONS
DOI: 10.1137/090774288
关键词
electrostatic interactions; electrostatic free energy; macroscopic solvent models; Poisson-Boltzmann equation; generalized Born theory; multipole expansion; image charge approximation; fast algorithm; reaction field; hybrid explicit/implicit solvation models
资金
- U.S. Department of Energy [DEFG0205ER25678]
- DMS/NIGMS [1R01GM083600-04]
- U.S. Government
We review recent developments of fast analytical methods for macroscopic electrostatic calculations in biological applications, including the Poisson-Boltzmann (PB) and the generalized Born models for electrostatic solvation energy. The focus is on analytical approaches for hybrid solvation models, especially the image charge method for a spherical cavity, and also the generalized Born theory as an approximation to the PB model. This review places much emphasis on the mathematical details behind these methods.
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