Simulations of Pure Ceramide and Ternary Lipid Mixtures as Simple Interior Stratum Corneum Models

The Journal of Physical Chemistry. B
Eric Wang, Jeffery B Klauda

Abstract

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

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Apr 13, 2017·The Journal of Physical Chemistry. B·Eric Wang, Jeffery B Klauda
Oct 12, 2017·The Journal of Physical Chemistry. B·Eric Wang, Jeffery B Klauda
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Citations

Jul 13, 2018·Frontiers in Pharmacology·Dharmendra K YadavMi-Hyun Kim
Jun 26, 2020·Journal of Molecular Modeling·Yogesh BadheBeena Rai
Dec 17, 2018·The Journal of Chemical Physics·Jeffery B Klauda
Nov 4, 2020·The Journal of Chemical Physics·Kazutomo KawaguchiHiroshi Noguchi
Nov 11, 2020·Langmuir : the ACS Journal of Surfaces and Colloids·Adrian Paz RamosMichel Lafleur
May 29, 2021·The Journal of Physical Chemistry. B·Jeffery B Klauda
Sep 25, 2019·Journal of the American Chemical Society·Eric Wang, Jeffery B Klauda
Jan 10, 2019·Chemical Reviews·Siewert J MarrinkMark S P Sansom
Feb 21, 2019·Chemical Reviews·Alison N LeonardJeffery B Klauda
Feb 24, 2019·The Journal of Physical Chemistry. B·Eric Wang, Jeffery B Klauda
Dec 29, 2021·Langmuir : the ACS Journal of Surfaces and Colloids·Min-Kang HsiehJeffery B Klauda

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