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Volume 19, Issue 6
Efficient Generation of Membrane and Solvent Tetrahedral Meshes for Ion Channel Finite Element Calculation

Zhen Chao, Sheng Gui, Benzhuo Lu & Dexuan Xie

Int. J. Numer. Anal. Mod., 19 (2022), pp. 887-906.

Published online: 2022-09

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  • Abstract

A finite element solution of an ion channel dielectric continuum model such as Poisson-Boltzmann equation (PBE) and a system of Poisson-Nernst-Planck equations (PNP) requires tetrahedral meshes for an ion channel protein region, a membrane region, and an ionic solvent region as well as an interface fitted irregular tetrahedral mesh of a simulation box domain. However, generating these meshes is very difficult and highly technical due to the related three regions having very complex geometrical shapes. Currently, an ion channel mesh generation software package developed in Lu’s research group is the only one available in the public domain. To significantly improve its mesh quality and computer performance, in this paper, new numerical schemes for generating membrane and solvent meshes are presented and implemented in Python, resulting in a new ion channel mesh generation software package. Numerical results are then reported to demonstrate the efficiency of the new numerical schemes and the quality of meshes generated by the new package for ion channel proteins with ion channel pores having different geometric complexities.

  • AMS Subject Headings

65M50, 65M60, 92-08, 68N01

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COPYRIGHT: © Global Science Press

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@Article{IJNAM-19-887, author = {Chao , ZhenGui , ShengLu , Benzhuo and Xie , Dexuan}, title = {Efficient Generation of Membrane and Solvent Tetrahedral Meshes for Ion Channel Finite Element Calculation}, journal = {International Journal of Numerical Analysis and Modeling}, year = {2022}, volume = {19}, number = {6}, pages = {887--906}, abstract = {

A finite element solution of an ion channel dielectric continuum model such as Poisson-Boltzmann equation (PBE) and a system of Poisson-Nernst-Planck equations (PNP) requires tetrahedral meshes for an ion channel protein region, a membrane region, and an ionic solvent region as well as an interface fitted irregular tetrahedral mesh of a simulation box domain. However, generating these meshes is very difficult and highly technical due to the related three regions having very complex geometrical shapes. Currently, an ion channel mesh generation software package developed in Lu’s research group is the only one available in the public domain. To significantly improve its mesh quality and computer performance, in this paper, new numerical schemes for generating membrane and solvent meshes are presented and implemented in Python, resulting in a new ion channel mesh generation software package. Numerical results are then reported to demonstrate the efficiency of the new numerical schemes and the quality of meshes generated by the new package for ion channel proteins with ion channel pores having different geometric complexities.

}, issn = {2617-8710}, doi = {https://doi.org/}, url = {http://global-sci.org/intro/article_detail/ijnam/21038.html} }
TY - JOUR T1 - Efficient Generation of Membrane and Solvent Tetrahedral Meshes for Ion Channel Finite Element Calculation AU - Chao , Zhen AU - Gui , Sheng AU - Lu , Benzhuo AU - Xie , Dexuan JO - International Journal of Numerical Analysis and Modeling VL - 6 SP - 887 EP - 906 PY - 2022 DA - 2022/09 SN - 19 DO - http://doi.org/ UR - https://global-sci.org/intro/article_detail/ijnam/21038.html KW - Finite element method, Poisson-Nernst-Planck equations, ion channel, membrane mesh generation, tetrahedral mesh. AB -

A finite element solution of an ion channel dielectric continuum model such as Poisson-Boltzmann equation (PBE) and a system of Poisson-Nernst-Planck equations (PNP) requires tetrahedral meshes for an ion channel protein region, a membrane region, and an ionic solvent region as well as an interface fitted irregular tetrahedral mesh of a simulation box domain. However, generating these meshes is very difficult and highly technical due to the related three regions having very complex geometrical shapes. Currently, an ion channel mesh generation software package developed in Lu’s research group is the only one available in the public domain. To significantly improve its mesh quality and computer performance, in this paper, new numerical schemes for generating membrane and solvent meshes are presented and implemented in Python, resulting in a new ion channel mesh generation software package. Numerical results are then reported to demonstrate the efficiency of the new numerical schemes and the quality of meshes generated by the new package for ion channel proteins with ion channel pores having different geometric complexities.

Chao , ZhenGui , ShengLu , Benzhuo and Xie , Dexuan. (2022). Efficient Generation of Membrane and Solvent Tetrahedral Meshes for Ion Channel Finite Element Calculation. International Journal of Numerical Analysis and Modeling. 19 (6). 887-906. doi:
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