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    Structural Investigation of MscL Gating Using Experimental Data and Coarse Grained MD Simulations

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    Access Status
    Open access
    Authors
    Deplazes, Evelyne
    Louhivuori, M.
    Jayatilaka, D.
    Marrink, S.
    Corry, B.
    Date
    2012
    Type
    Journal Article
    
    Metadata
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    Citation
    Deplazes, E. and Louhivuori, M. and Jayatilaka, D. and Marrink, S. and Corry, B. 2012. Structural Investigation of MscL Gating Using Experimental Data and Coarse Grained MD Simulations. PLoS Computational Biology. 8 (9): Article ID e1002683.
    Source Title
    PLoS Computational Biology
    DOI
    10.1371/journal.pcbi.1002683
    ISSN
    1553-734X
    School
    School of Biomedical Sciences
    Remarks

    This open access article is distributed under the Creative Commons license http://creativecommons.org/licenses/by/4.0/

    URI
    http://hdl.handle.net/20.500.11937/4858
    Collection
    • Curtin Research Publications
    Abstract

    The mechanosensitive channel of large conductance (MscL) has become a model system in which to understand mechanosensation, a process involved in osmoregulation and many other physiological functions. While a high resolution closed state structure is available, details of the open structure and the gating mechanism remain unknown. In this study we combine coarse grained simulations with restraints from EPR and FRET experiments to study the structural changes involved in gating with much greater level of conformational sampling than has previously been possible. We generated a set of plausible open pore structures that agree well with existing open pore structures and gating models. Most interestingly, we found that membrane thinning induces a kink in the upper part of TM1 that causes an outward motion of the periplasmic loop away from the pore centre. This previously unobserved structural change might present a new mechanism of tension sensing and might be related to a functional role in osmoregulation.

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