Incorporating dipolar solvents with variable density in Poisson-Boltzmann electrostatics.

ABSTRACT: We describe a new way to calculate the electrostatic properties of macromolecules that goes beyond the classical Poisson-Boltzmann treatment with only a small extra CPU cost. The solvent region is no longer modeled as a homogeneous dielectric media but rather as an assembly of self-orienting interacting dipoles of variable density. The method effectively unifies both the Poisson-centric view and the Langevin Dipole model. The model results in a variable dielectric constant epsilon(r) in the solvent region and also in a variable solvent density rho(r) that depends on the nature of the closest exposed solute atoms. The model was calibrated using small molecules and ions solvation data with only two adjustable parameters, namely the size and dipolar moment of the solvent. Hydrophobicity scale

SUBMITTER: Azuara C 

PROVIDER: S-EPMC2599837 | biostudies-literature | 2008 Dec

REPOSITORIES: biostudies-literature