Influence of nonlinear electrostatics on transfer energies between liquid phases: charge burial is far less expensive than Born model.

ABSTRACT: The widely used Born model describes the electrostatic response of continuous media using static dielectric constants. However, when applied to a liquid environment, a comparison of Born model predictions with experimental values (e.g., transfer free energies and pK(a) shifts) found that agreement is only achieved by using physically unrealistic dielectric constants for proteins, lipids, etc., and/or equally unrealistic atomic radii. This leads to questions concerning the physical origins for this failure of the Born model. We partially resolve this question by applying the Langevin-Debye (LD) model of a continuous distribution of point, polarizable dipoles, a model that contains an added dependence of the electrostatic response on the solvent's optical dielectric constant and both gas- an

SUBMITTER: Gong H 

PROVIDER: S-EPMC2516240 | biostudies-literature | 2008 Aug

REPOSITORIES: biostudies-literature