Tampere University of Technology

TUTCRIS Research Portal

Transmembrane Potential Modeling: Comparison between Methods of Constant Electric Field and Ion Imbalance

Research output: Contribution to journalArticleScientificpeer-review

Details

Original languageEnglish
Pages (from-to)2418-2425
Number of pages8
JournalJournal of Chemical Theory and Computation
Volume12
Issue number5
DOIs
Publication statusPublished - 10 May 2016
Publication typeA1 Journal article-refereed

Abstract

Two approaches for modeling of the transmembrane potential, as present in all eukaryotic cells, are examined in detail and compared with each other. One approach uses an externally applied electric field, whereas the other maintains an imbalance of ions on the two sides of a membrane. We demonstrate that both methods provide converged results concerning structural parameters of the membrane which are practically indistinguishable from each other, at least for monovalent ions. Effects of the electric field on the detailed molecular structure of the phospholipid bilayer are also presented and discussed. In addition, we achieve a considerable speed-up of the underlying molecular dynamics simulations by implementing the virtual interaction sites method for the Slipids force field.

Publication forum classification

Field of science, Statistics Finland