Print Email Facebook Twitter Composition dependence of water permeation across multicomponent gel-phase bilayers Title Composition dependence of water permeation across multicomponent gel-phase bilayers Author Hartkamp, Remco (TU Delft Process and Energy; VanderBilt University) Moore, Timothy C. (VanderBilt University) Iacovella, Christopher R. (VanderBilt University) Thompson, Michael A. (GlaxoSmithKline Consumer Healthcare) Bulsara, Pallav A. (GlaxoSmithKline Consumer Healthcare) Moore, David J. (GlaxoSmithKline Consumer Healthcare) McCabe, Clare (VanderBilt University) Department Process and Energy Date 2018 Abstract The permeability of multicomponent phospholipid bilayers in the gel phase is investigated via molecular dynamics simulation. The physical role of the different molecules is probed by comparing multiple mixed-component bilayers containing distearylphosphatidylcholine (DSPC) with varying amounts of either the emollient isostearyl isostearate or long-chain alcohol (dodecanol, octadecanol, or tetracosanol) molecules. Permeability is found to depend on both the tail packing density and hydrogen bonding between lipid headgroups and water. Whereas the addition of emollient or alcohol molecules to a gel-phase DSPC bilayer can increase the tail packing density, it also disturbed the hydrogen-bonding network, which in turn can increase interfacial water dynamics. These phenomena have opposing effects on bilayer permeability, which is found to depend on the balance between enhanced tail packing and decreased hydrogen bonding. To reference this document use: http://resolver.tudelft.nl/uuid:048ce7a3-962a-4b7e-b0b2-b1df7930344b DOI https://doi.org/10.1021/acs.jpcb.8b00747 ISSN 1520-6106 Source The Journal of Physical Chemistry Part B (Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter), 122 (12), 3113-3123 Bibliographical note Accepted Author Manuscript Part of collection Institutional Repository Document type journal article Rights © 2018 Remco Hartkamp, Timothy C. Moore, Christopher R. Iacovella, Michael A. Thompson, Pallav A. Bulsara, David J. Moore, Clare McCabe Files PDF acs.jpcb.8b00747.pdf 4.7 MB Close viewer /islandora/object/uuid:048ce7a3-962a-4b7e-b0b2-b1df7930344b/datastream/OBJ/view