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Soft‐wall ion transfer channel accurately predicts sterically hindered ion channel permeability.

Authors :
Kim, Youngsam
Song, Suhwan
Kim, Min‐Cheol
Sim, Eunji
Source :
Bulletin of the Korean Chemical Society; Apr2022, Vol. 43 Issue 4, p514-522, 9p
Publication Year :
2022

Abstract

We provide a simple and systematic computational model to study ion channel permeability using density functional theory. While existing permeability models with a hard‐wall steric hindrance factor work reasonably well for large ions, they severely inhibit the permeation of small ions through channel pores. Here, by introducing a steric hindrance factor that allows pore expansion due to intrinsically soft ion transfer channel walls, the new permeability model accurately describes the effect of steric hindrance stemming from the soft and flexible ion channel wall. Most importantly, the soft‐wall ion transfer channel model works for a wide range of ionic radii from fluoride to gluconate. In addition, we show that strong local electrostatic interaction between densely charged ions such as fluoride and bicarbonate and ion channels with ion binding sites significantly promotes the permeation processes. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
02532964
Volume :
43
Issue :
4
Database :
Complementary Index
Journal :
Bulletin of the Korean Chemical Society
Publication Type :
Academic Journal
Accession number :
156163207
Full Text :
https://doi.org/10.1002/bkcs.12486