On regularization of charge singularities in solving the Poisson-Boltzmann equation with a smooth solute-solvent boundary.

ABSTRACT: Numerical treatment of singular charges is a grand challenge in solving the Poisson-Boltzmann (PB) equation for analyzing electrostatic interactions between the solute biomolecules and the surrounding solvent with ions. For diffuse interface PB models in which solute and solvent are separated by a smooth boundary, no effective algorithm for singular charges has been developed, because the fundamental solution with a space dependent dielectric function is intractable. In this work, a novel regularization formulation is proposed to capture the singularity analytically, which is the first of its kind for diffuse interface PB models. The success lies in a dual decomposition - besides decomposing the potential into Coulomb and reaction field components, the dielectric function is also split int

SUBMITTER: Wang S 

PROVIDER: S-EPMC9871984 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature