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

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• 作者：Josef Melcr ; Daniel Bonhenry ; Štěpán Timr ; Pavel Jungwirth
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2016
• 出版时间：May 10, 2016
• 年：2016
• 卷：12
• 期：5
• 页码：2418-2425
• 全文大小：828K
• 年卷期：0
• ISSN：1549-9626

文摘

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.