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    Molecular Dynamics Studies of Ion Permeation in VDAC

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    Wonpil-v100_p602-610.pdf (1.038Mb)
    Issue Date
    2011-02-02
    Author
    Rui, Huan
    Lee, Kyu, II
    Pastor, Richard W.
    Im, Wonpil
    Publisher
    Elsevier
    Type
    Article
    Article Version
    Scholarly/refereed, publisher version
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    Abstract
    The voltage-dependent anion channel (VDAC) in the outer membrane of mitochondria serves an essential role in the transport of metabolites and electrolytes between the cell matrix and mitochondria. To examine its structure, dynamics, and the mechanisms underlying its electrophysiological properties, we performed a total of 1.77 μs molecular dynamics simulations of human VDAC isoform 1 in DOPE/DOPC mixed bilayers in 1 M KCl solution with transmembrane potentials of 0, ±25, ±50, ±75, and ±100 mV. The calculated conductance and ion selectivity are in good agreement with the experimental measurements. In addition, ion density distributions inside the channel reveal possible pathways for different ion species. Based on these observations, a mechanism underlying the anion selectivity is proposed; both ion species are transported across the channel, but the rate for K+ is smaller than that for Cl− because of the attractive interactions between K+ and residues on the channel wall. This difference leads to the anion selectivity of VDAC.
    Description
    This is the publisher's version. Copyright 2011 by Elsevier.
    URI
    http://hdl.handle.net/1808/17466
    DOI
    https://doi.org/10.1016/j.bpj.2010.12.3711
    Collections
    • Molecular Biosciences Scholarly Works [590]
    Citation
    Rui, Huan, Kyu Il Lee, Richard W. Pastor, and Wonpil Im. "Molecular Dynamics Studies of Ion Permeation in VDAC." Biophysical Journal 100.3 (2011): 602-10. http://dx.doi.org/10.1016/j.bpj.2010.12.3711.

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    Contact KU ScholarWorks
    785-864-8983
    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    785-864-8983

    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    Image Credits
     

     

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