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A Coarse-Grained Model of Stratum Corneum Lipids: Free Fatty Acids and Ceramide NS. | LitMetric

A Coarse-Grained Model of Stratum Corneum Lipids: Free Fatty Acids and Ceramide NS.

J Phys Chem B

Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, Tennessee 37235, United States.

Published: September 2016

AI Article Synopsis

  • Researchers developed a coarse-grained (CG) model for ceramide NS, the predominant ceramide in human skin, to better understand skin barrier dynamics.
  • The model utilizes multistate iterative Boltzmann inversion for creating intermolecular pair potentials, allowing for the simulation of ceramide self-assembly into multilamellar structures.
  • This approach enables more accurate studies of lipid systems relevant to the skin barrier, enhancing understanding beyond what traditional experiments can achieve.

Article Abstract

Ceramide (CER)-based biological membranes are used both experimentally and in simulations as simplified model systems of the skin barrier. Molecular dynamics studies have generally focused on simulating preassembled structures using atomistically detailed models of CERs, which limit the system sizes and time scales that can practically be probed, rendering them ineffective for studying particular phenomena, including self-assembly into bilayer and lamellar superstructures. Here, we report on the development of a coarse-grained (CG) model for CER NS, the most abundant CER in human stratum corneum. Multistate iterative Boltzmann inversion is used to derive the intermolecular pair potentials, resulting in a force field that is applicable over a range of state points and suitable for studying ceramide self-assembly. The chosen CG mapping, which includes explicit interaction sites for hydroxyl groups, captures the directional nature of hydrogen bonding and allows for accurate predictions of several key structural properties of CER NS bilayers. Simulated wetting experiments allow the hydrophobicity of CG beads to be accurately tuned to match atomistic wetting behavior, which affects the whole system, since inaccurate hydrophobic character is found to unphysically alter the lipid packing in hydrated lamellar states. We find that CER NS can self-assemble into multilamellar structures, enabling the study of lipid systems more representative of the multilamellar lipid structures present in the skin barrier. The coarse-grained force field derived herein represents an important step in using molecular dynamics to study the human skin barrier, which gives a resolution not available through experiment alone.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5287476PMC
http://dx.doi.org/10.1021/acs.jpcb.6b08046DOI Listing

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