AQUASOL: An efficient solver for the dipolar Poisson-Boltzmann-Langevin equation.

ABSTRACT: The Poisson-Boltzmann (PB) formalism is among the most popular approaches to modeling the solvation of molecules. It assumes a continuum model for water, leading to a dielectric permittivity that only depends on position in space. In contrast, the dipolar Poisson-Boltzmann-Langevin (DPBL) formalism represents the solvent as a collection of orientable dipoles with nonuniform concentration; this leads to a nonlinear permittivity function that depends both on the position and on the local electric field at that position. The differences in the assumptions underlying these two models lead to significant differences in the equations they generate. The PB equation is a second order, elliptic, nonlinear partial differential equation (PDE). Its response coefficients correspond to the dielectric pe

SUBMITTER: Koehl P 

PROVIDER: S-EPMC2833186 | biostudies-literature | 2010 Feb

REPOSITORIES: biostudies-literature