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    Molecular dynamics simulations of the interactions of DMSO, mono- and polyhydroxylated cryosolvents with a hydrated phospholipid bilayer

    193144_193144.pdf (2.049Mb)
    Access Status
    Open access
    Authors
    Malajczuk, Chris
    Hughes, Zak
    Mancera, Ricardo
    Date
    2013
    Type
    Journal Article
    
    Metadata
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    Abstract

    Molecular dynamics (MD) simulations have been used to investigate the interactions of a variety of hydroxylated cryosolvents (glycerol, propylene glycol and ethylene glycol), methanol and dimethyl sulfoxide (DMSO) in aqueous solution with a 1,2-dipalmitoyl-sn-glycero-3-phosphatidylcholine (DPPC) bilayer in its fluid phase at 323 K. Each cryosolvent induced lateral expansion of the membrane leading to thinning of the bilayer and resulting in disordering of the lipid hydrocarbon chains. Propylene glycol and DMSO were observed to exhibit a greater disordering effect on the structure of the membrane than the other three alcohols. Closer examination exposed a number of effects on the lipid bilayer as a function of the molecular size and hydrogen bonding capacity of the cryosolvents. Analyses of hydrogen bonds revealed that increased concentrations of the polyhydroxylated cryosolvents induced the formation of a cross-linked cryosolvent layer across the surface of the membrane bilayer. This effect was most pronounced for glycerol at sufficiently high concentrations, which displayed a comparatively enhanced capacity to induce cross-linking of lipid headgroups resulting in the formation of extensive hydrogen bonding bridges and the promotion of a dense cryosolvent layer across the phospholipid bilayer.

    Citation
    Malajczuk, Chris J. and Hughes, Zak E. and Mancera, Ricardo L. 2013. Molecular dynamics simulations of the interactions of DMSO, mono- and polyhydroxylated cryosolvents with a hydrated phospholipid bilayer. Biochimica et Biophysica Acta (BBA) - Biomembranes. 1828 (9): pp. 2041-2055.
    Source Title
    Biochimica et Biophysica Acta (BBA) - Biomembranes
    DOI
    10.1016/j.bbamem.2013.05.010
    ISSN
    00052736
    Remarks

    NOTICE: This is the author’s version of a work that was accepted for publication in Biochimica et Biophysica Acta (BBA) - Biomembranes. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Biochimica et Biophysica Acta (BBA) - Biomembranes, Volume 1828, Issue 9, September 2013, Pages 2041-2055. http://dx.doi.org/10.1016/j.bbamem.2013.05.010

    URI
    http://hdl.handle.net/20.500.11937/18488
    Collection
    • Curtin Research Publications

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