A Poisson-Nernst-Planck single ion channel model and its effective finite element solver

A single ion channel is a membrane protein with an ion selectivity filter that allows only a single species of ions (such as potassium ions) to pass through in the "open" state. Its se-lectivity filter also naturally separates a solvent domain into an intracellular domain and an extracellular domain. Such biological and geometrical characteristics of a single ion chan-nel are novelly adopted in the construction of a new kind of dielectric continuum ion channel model, called the Poisson-Nernst-Planck single ion channel (PNPSIC) model, in this paper. An effective PNPSIC finite element solver is then developed and implemented as a software package workable for a single ion channel with a three-dimensional X-ray crys-tallographic molecular structure and a mixture of multiple ionic species. Numerical results for a potassium channel confirm the convergence and efficiency of the PNPSIC finite ele-ment solver and demonstrate the high performance of the software package. Moreover, the PNPSIC model is applied to the calculation of electric current and validated by biophysical experimental data. (c) 2023 Elsevier Inc. All rights reserved.