title: Poisson-Boltzmann versus Size-Modified Poisson-Boltzmann Electrostatics Applied to Lipid Bilayers.
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.
authors.affiliation: Department of Chemistry and Biochemistry, ‡Department of Mathematics, §Department of Pharmacology, ⊥Howard Hughes Medical Institute, University of California-San Diego , La Jolla, California 92093, United States.
authors.forename: Nuo
authors.initials: N
authors.lastname: Wang
authors.affiliation: Department of Chemistry and Biochemistry, ‡Department of Mathematics, §Department of Pharmacology, ⊥Howard Hughes Medical Institute, University of California-San Diego , La Jolla, California 92093, United States.
authors.forename: Shenggao
authors.initials: S
authors.lastname: Zhou
authors.affiliation: Department of Chemistry and Biochemistry, ‡Department of Mathematics, §Department of Pharmacology, ⊥Howard Hughes Medical Institute, University of California-San Diego , La Jolla, California 92093, United States.
authors.forename: Peter M
authors.initials: PM
authors.lastname: Kekenes-Huskey
authors.affiliation: Department of Chemistry and Biochemistry, ‡Department of Mathematics, §Department of Pharmacology, ⊥Howard Hughes Medical Institute, University of California-San Diego , La Jolla, California 92093, United States.
authors.forename: Bo
authors.initials: B
authors.lastname: Li
authors.affiliation: Department of Chemistry and Biochemistry, ‡Department of Mathematics, §Department of Pharmacology, ⊥Howard Hughes Medical Institute, University of California-San Diego , La Jolla, California 92093, United States.
authors.forename: J Andrew
authors.initials: JA
authors.lastname: McCammon
mesh_terms: D008051:Lipid Bilayers; D016012:Poisson Distribution; D055672:Static Electricity
chemical_list: D008051:Lipid Bilayers