期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 118, 期 51, 页码 14827-14832出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp511702w
关键词
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资金
- National Institutes of Health [GM31749, GM096188]
- National Science Foundation [MCB-1020765, DMS-0811259]
- NSF Center for Theoretical Biological Physics [PHY-0822283]
- Direct For Mathematical & Physical Scien
- Division Of Mathematical Sciences [1319731] Funding Source: National Science Foundation
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.
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