Poisson-Boltzmann versus Size-Modified Poisson-Boltzmann Electrostatics Applied to Lipid Bilayers.

TitlePoisson-Boltzmann versus Size-Modified Poisson-Boltzmann Electrostatics Applied to Lipid Bilayers.
Publication TypeJournal Article
Year of Publication2014
JournalThe journal of physical chemistry. B
Volume118
Issue51
Pagination14827-32
Date Published2014
ISSN1520-6106
Abstract

Mean-field methods, such as the Poisson-Boltzmann equation (PBE), are often used to calculate the electrostatic properties of molecular systems. In the past two decades, an enhancement of the PBE, the size-modified Poisson-Boltzmann equation (SMPBE), has been reported. Here, the PBE and the SMPBE are reevaluated for realistic molecular systems, namely, lipid bilayers, under eight different sets of input parameters. The SMPBE appears to reproduce the molecular dynamics simulation results better than the PBE only under specific parameter sets, but in general, it performs no better than the Stern layer correction of the PBE. These results emphasize the need for careful discussions of the accuracy of mean-field calculations on realistic systems with respect to the choice of parameters and call for reconsideration of the cost-efficiency and the significance of the current SMPBE formulation.

URLhttps://dx.doi.org/10.1021/jp511702w
DOI10.1021/jp511702w
Short TitleJ Phys Chem B
X
Enter your linkblue username.
Enter your linkblue password.
Secure Login

This login is SSL protected

Loading