Ion flux through membrane channels - An enhanced algorithm for the Poisson-Nernst-Planck model
نویسندگان
چکیده
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.
منابع مشابه
Simulation study of the transport properties of ions through ion channels serving as primary components of a nanobiosensor
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عنوان ژورنال:
- Journal of computational chemistry
دوره 29 12 شماره
صفحات -
تاریخ انتشار 2008