title: Molecular-dynamics simulation of a ceramide bilayer.
abstract: Ceramide is the simplest lipid in the biologically important class of glycosphingolipids. Ceramide is an important signaling molecule and a major component of the strateum corneum layer in the skin. In order to begin to understand the biophysical properties of ceramide, we have carried out a molecular-dynamics simulation of a hydrated 16:0 ceramide lipid bilayer at 368 K (5 degrees above the main phase transition). In this paper we describe the simulation and present the resulting properties of the bilayer. We compare the properties of the simulated ceramide bilayer to an earlier simulation of 18:0 sphingomyelin, and we discuss the results as they relate to experimental data for ceramide and other sphingolipids. The most significant differences arise at the lipid/water interface, where the lack of a large ceramide polar group leads to a different electron density and a different electrostatic potential but, surprisingly, not a different overall "dipole potential," when ceramide is compared to sphingomyelin.
authors.affiliation: Department of Biological, Chemical, and Physical Sciences, Illinois Institute of Technology, Chicago, IL 60616, USA. pandit@iit.edu
authors.forename: Sagar A
authors.initials: SA
authors.lastname: Pandit
authors.forename: H Larry
authors.initials: HL
authors.lastname: Scott
mesh_terms: D002518:Ceramides / Q000737:chemistry*; D003198:Computer Simulation; D004583:Electrons; D008051:Lipid Bilayers / Q000737:chemistry*; D008055:Lipids / Q000737:chemistry; D008956:Models, Chemical; D015233:Models, Statistical; D008968:Molecular Conformation; D010767:Phosphorylcholine / Q000737:chemistry; D013109:Sphingomyelins / Q000737:chemistry; D055672:Static Electricity; D013696:Temperature; D014867:Water / Q000737:chemistry
chemical_list: D002518:Ceramides; D008051:Lipid Bilayers; D008055:Lipids; D013109:Sphingomyelins; D014867:Water; D010767:Phosphorylcholine