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    Simulations of Skin Barrier Function: Free Energies of Hydrophobic and Hydrophilic Transmembrane Pores in Ceramide Bilayers

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    Publication date
    2008
    Author
    Anwar, Jamshed
    Notman, R.
    Noro, M.G.
    den Otter, W.K.
    Briels, W.J.
    Keyword
    Skin Barrier Function
    Membrane Pore Formation
    Dimethyl Sulfoxide
    DMSO
    Ceramide Bilayers
    Molecular Dynamics Simulations
    Free Energies
    Peer-Reviewed
    Yes
    
    Metadata
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    Abstract
    Transmembrane pore formation is central to many biological processes such as ion transport, cell fusion, and viral infection. Furthermore, pore formation in the ceramide bilayers of the stratum corneum may be an important mechanism by which penetration enhancers such as dimethylsulfoxide (DMSO) weaken the barrier function of the skin. We have used the potential of mean constraint force (PMCF) method to calculate the free energy of pore formation in ceramide bilayers in both the innate gel phase and in the DMSO-induced fluidized state. Our simulations show that the fluid phase bilayers form archetypal water-filled hydrophilic pores similar to those observed in phospholipid bilayers. In contrast, the rigid gel-phase bilayers develop hydrophobic pores. At the relatively small pore diameters studied here, the hydrophobic pores are empty rather than filled with bulk water, suggesting that they do not compromise the barrier function of ceramide membranes. A phenomenological analysis suggests that these vapor pores are stable, below a critical radius, because the penalty of creating water-vapor and tail-vapor interfaces is lower than that of directly exposing the strongly hydrophobic tails to water. The PMCF free energy profile of the vapor pore supports this analysis. The simulations indicate that high DMSO concentrations drastically impair the barrier function of the skin by strongly reducing the free energy required for pore opening.
    URI
    http://hdl.handle.net/10454/4754
    Version
    No full-text available in the repository
    Citation
    Notman, R., Anwar, J., Briels, W.J., Noro, M.G. and den Otter, W.K. (2008). Simulations of Skin Barrier Function: Free Energies of Hydrophobic and Hydrophilic Transmembrane Pores in Ceramide Bilayers. Biophysical Journal. Vol. 95, No. 10, pp. 4763-4771.
    Link to publisher’s version
    http://dx.doi.org/10.1529/biophysj.108.138545
    Type
    Article
    Collections
    Life Sciences Publications

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