Ion flux through membrane channels - An enhanced algorithm for the Poisson-Nernst-Planck model

被引：16

作者：

Dyrka, Witold ^{[1
]}

Augousti, Andy T. ^{[2
]}

Kotulska, Malgorzata ^{[1
]}

机构：

[1] Wroclaw Univ Technol, Inst Biomed Engn & Instrumentat, PL-50370 Wroclaw, Poland

[2] Kingston Univ, Sch Life Sci, Surrey KT1 2EE, England

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2008年 / 29卷 / 12期

关键词：

PNP; nanopore; algorithm optimization; relaxation technique; electrodiffusion;

D O I：

10.1002/jcc.20947

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A novel algorithmic scheme for numerical solution of the 3D Poisson-Nernst-Planck model is proposed. The algorithmic improvements are universal and independent of the detailed physical model. They include three major steps: an adjustable gradient-based step value, an adjustable relaxation coefficient, and an optimized segmentation of the modeled space. The enhanced algorithm significantly accelerates the speed of computation and reduces the computational demands. The theoretical model was tested on a regular artificial channel and validated on a real protein channel-alpha-hemolysin, proving its efficiency. (C) 2008 Wiley Periodicals, Inc.

引用

页码：1876 / 1888

页数：13

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