Ontology highlight
ABSTRACT:
SUBMITTER: Wang N
PROVIDER: S-EPMC4280115 | biostudies-other | 2014 Dec
REPOSITORIES: biostudies-other
Wang Nuo N Zhou Shenggao S Kekenes-Huskey Peter M PM Li Bo B McCammon J Andrew JA
The journal of physical chemistry. B 20141211 51
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 t ...[more]