Simulations of Pure Ceramide and Ternary Lipid Mixtures as Simple InteriorStratum CorneumModels

• DOI: 10.1021/acs.jpcb.8b00348
• Publication Date: 2018-02-22T04:30:06Z
• Authors: Eric Wang; Jeffery B. Klauda
• Keywords: Stratum

The barrier function of the stratum corneum (SC) is intimately related to structure lipid matrix, which composed ceramides (Cer), cholesterol (Chol), and free fatty acid (FFA). In this study, all-atom CHARMM36 (C36) force field used simulate bilayers N-palmitoylsphingosine (Cer16), N-lignoceroylsphingosine (Cer24), Chol, lignoceric (LA) as simple models SC. Equimolar mixtures Cer, LA are replicated from experiment for comparison validation C36 field, effects diversity temperature studied. presence Chol have on nearly all membrane properties including surface area per lipid, compressibility moduli, chain order, tilt, bilayer thickness, interdigitation, hydrogen bonding, clustering, while has a more moderate effect. systems containing Cer16, there profound difference in interdigitation between pure Cer mixed systems, Cer24 relatively unaffected. Increasing potential shift bonding pairs rather than uniformly decrease can lead greater Cer–Cer at higher temperatures. Comparison with deuterium order parameter experiments demonstrates good agreement, supports further use class lipids acids development complex SC models.