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

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

SUBMITTER: Moore TC 

PROVIDER: S-EPMC5287476 | biostudies-literature | 2016 Sep

REPOSITORIES: biostudies-literature