A Domain Decomposition Method for the Poisson--Boltzmann Solvation Models
نویسندگان
چکیده
منابع مشابه
Domain decomposition for implicit solvation models.
This article is the first of a series of papers dealing with domain decomposition algorithms for implicit solvent models. We show that, in the framework of the COSMO model, with van der Waals molecular cavities and classical charge distributions, the electrostatic energy contribution to the solvation energy, usually computed by solving an integral equation on the whole surface of the molecular ...
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Continuum electrostatics methods have become increasingly popular due to their ability to provide approximate descriptions of solvation energies and forces without expensive sampling required by explicit solvent models. In particular, the Poisson-Boltzmann equation (PBE) provides electrostatic potentials, solvation energies, and forces by modeling the solvent as a featureless, dielectric materi...
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ژورنال
عنوان ژورنال: SIAM Journal on Scientific Computing
سال: 2019
ISSN: 1064-8275,1095-7197
DOI: 10.1137/18m119553x