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

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Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, Flemingovo nám. 2, 16610 Prague 6, Czech Republic
Department of Physics, Tampere University of Technology, P.O. Box 692, FI-33101 Tampere, Finland
*Phone: +420 220 410 316. E-mail: [email protected]
Cite this: J. Chem. Theory Comput. 2016, 12, 5, 2418–2425
Publication Date (Web):March 25, 2016
Copyright © 2016 American Chemical Society

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    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.

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jctc.5b01202.

    • Basic settings and input files for simulations and the figures validating virtual interaction sites and all-atom simulations (PDF)

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