Coupling Poisson-Nernst-Planck and density functional theory to calculate ion flux

被引：293

作者：

Gillespie, D

Nonner, W

Eisenberg, RS

机构：

[1] Univ Miami, Sch Med, Dept Physiol & Biophys, Miami, FL 33101 USA

[2] Rush Med Coll, Dept Mol Biophys & Physiol, Chicago, IL 60612 USA

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2002年 / 14卷 / 46期

关键词：

D O I：

10.1088/0953-8984/14/46/317

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Ion transport between two baths of fixed ionic concentrations and applied electrostatic (ES) potential is analysed, using at one-dimensional drift-diffusion (Poisson-Nernst-Planck, PNP) transport system designed to model biological ion channels. The ions are described as charged, hard spheres with excess chemical potentials computed from equilibrium density functional. theory (DFT). The method of Rosenfeld, (Rosenfeld Y 1993 J. Chem. Phys. 98 8126) is generalized to calculate the ES excess chemical potential in channels. A numerical algorithm for solving the set of integral-differential PNP/DFT equations is described and used-to calculate-flux,through a calcium-selective ion channel.

引用

页码：12129 / 12145

页数：17

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