Beyond the Poisson-Boltzmann model: modeling biomolecule-water and water-water interactions.
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ABSTRACT:
SUBMITTER: Koehl P
PROVIDER: S-EPMC2664224 | biostudies-literature | 2009 Feb
REPOSITORIES: biostudies-literature
Publications
Beyond the Poisson-Boltzmann model: modeling biomolecule-water and water-water interactions.
Koehl Patrice P Orland Henri H Delarue Marc M
Physical review letters 20090224 8
We present an extension to the Poisson-Boltzmann model in which the solvent is modeled as an assembly of self-orienting dipoles of variable densities. Interactions between these dipoles are included implicitly using a Yukawa potential field. This model leads to a set of equations whose solutions give the dipole densities; we use the latter to study the organization of water around biomolecules. The computed water density profiles resemble those derived from molecular dynamics simulations. We als ...[more]
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