Abstract
September 30, 2010 Abstract Ceramide is the simplest molecule in the class of glycosphingolipids composed of a sphingosine backbone and acyl moiety. It plays significant roles in cell signaling, apoptosis, binding of hormones, toxins, and viruses, and many other biologically important functions. Sphingomyelin, ceramide with a phosphotidylcholine head group, is another biologically vital lipid present in nerve cell axons' myelin sheath. In order better understand the biophysical and thermodynamic properties of these molecules and their mixtures, we have preformed NPT molecular dynamics simulations of hydrated 16:0 sphingomyelin bilayers with increasing concentrations of 16:0 ceramide at 323 K, 332 K, 340 K, and 358 K. From our results, we have identified possible phase behaviors corresponding to liquid ordered and liquid disordered phases assessed from analysis of the acyl chain nematic order parameter, simulated electron densities, and volume and membrane area calculations. We will also discuss the results as they compare to NMR and DSC experiments on ceramide and other sphingolipids.
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