Simulations of skin barrier function: free energies of hydrophobic and hydrophilic transmembrane pores in ceramide bilayers.

Biophysical Journal
Rebecca NotmanW K den Otter

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...Continue Reading

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Citations

Dec 2, 2009·The Journal of Chemical Physics·Wouter K den Otter
Mar 15, 2012·Advanced Drug Delivery Reviews·Rebecca Notman, Jamshed Anwar
Mar 2, 2011·International Journal of Pharmaceutics·Samir MitragotriMichael S Roberts
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Jan 5, 2019·Physical Chemistry Chemical Physics : PCCP·Anna Sofia TasciniFernando Bresme
Nov 9, 2017·Physical Chemistry Chemical Physics : PCCP·Annalaura Del Regno, Rebecca Notman
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