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    A Grand Canonical Monte Carlo–Brownian Dynamics Algorithm for Simulating Ion Channels

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    Issue Date
    2000-08
    Author
    Im, Wonpil
    Seefeld, Stefan
    Roux, Benoît
    Publisher
    Elsevier B. V.
    Type
    Article
    Article Version
    Scholarly/refereed, publisher version
    Metadata
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    Abstract
    A computational algorithm based on Grand Canonical Monte Carlo (GCMC) and Brownian Dynamics (BD) is described to simulate the movement of ions in membrane channels. The proposed algorithm, GCMC/BD, allows the simulation of ion channels with a realistic implementation of boundary conditions of concentration and transmembrane potential. The method is consistent with a statistical mechanical formulation of the equilibrium properties of ion channels (Roux, B. 1999; Biophys. J. 77:139–153). The GCMC/BD algorithm is illustrated with simulations of simple test systems and of the OmpF porin of Escherichia coli. The approach provides a framework for simulating ion permeation in the context of detailed microscopic models.
    Description
    This is the published version. Copyright 2000 by Elsevier B. V.
    URI
    http://hdl.handle.net/1808/17439
    DOI
    https://doi.org/10.1016/S000+B2:B1416-3495(00)76336-3
    Collections
    • Molecular Biosciences Scholarly Works [606]
    Citation
    Im, Wonpil, Stefan Seefeld, and Benoît Roux. "A Grand Canonical Monte Carlo–Brownian Dynamics Algorithm for Simulating Ion Channels." Biophysical Journal 79.2 (2000): 788-801. http://dx.doi.org/10.1016/S0006-3495(00)76336-3.

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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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