(749d) Molecular Simulation of a Ceramide/Water Bilayer: Comparison of Atomistic and Coarse-Grained Models

The stratum corneum (SC) layer of the skin is composed of dead skin cells embedded in a lipid-rich environment; this lipid environment is in turn composed primarily of several types of ceramides along with cholesterol, fatty acids and water. In order to understand the role that the SC layer plays in preventing water loss from the body and protecting the body from outside contaminates, one must first determine the structure of this layer. To that end, we have conducted molecular simulations of a bilayer comprised of Ceramide 2 (NS) and water to quantify ceramide-water interactions. System characteristics such as bilayer height, structure order of the tails and area per lipid were collected and compared to previously published work. In the second part of this work, we developed a coarse-grained (CG) model of the atomistic bilayer. Ceramide molecules and water were allowed to self-assemble using tabled potentials and we compare the results from the equilibrated CG system to our previous atomistic results.