Formulation of a new and simple nonuniform size-modified Poisson-Boltzmann description.

ABSTRACT: The nonlinear Poisson-Boltzmann equation (PBE) governing biomolecular electrostatics neglects ion size and ion correlation effects, and recent research activity has focused on accounting for these effects to achieve better physical modeling realism. Here, attention is focused on the comparatively simpler challenge of addressing ion size effects within a continuum-based solvent modeling framework. Prior works by Borukhov et al. (Phys. Rev. Lett. 1997, 79, 435; Electrochim. Acta 2000, 46, 221) have examined the case of uniform ion size in considerable detail. Generalizations to accommodate different species ion sizes have been performed by Li (Nonlinearity 2009, 22, 811; SIAM J. Math. Anal. 2009, 40, 2536) and Zhou et al. (Phys. Rev. E 2011, 84, 021901) using a variational principle, Chu et

SUBMITTER: Boschitsch AH 

PROVIDER: S-EPMC3306476 | biostudies-literature | 2012 Apr

REPOSITORIES: biostudies-literature