Disorderly Polyunsaturated Fatty Acids and Orderly Cholesterol: Just How do they get along in a Membrane?

Abstract

and, as a monounsaturated comparison, 1-stearoyl-2-oleoylphosphatidylcholine (SOPC, 18:0-18:1PC) in the absence and presence of cholesterol. They are run at 37 C under constant pressure for 200 ns on bilayers containing 98 lipid molecules (single component membranes) or 100 lipid molecules (80 phospholipids and 20 cholesterols) that are hydrated in the ratio of 20 water molecules per lipid molecule. As validation, order parameter profiles along the sn-1 chain calculated from the trajectories will be compared with results from solid state 2H NMR experiments. Our analysis will identify the difference in flexibility between EPA, DPA and DHA chains. The impact of the difference in flexibility of each n-3 PUFA on the conformation of the adjacent stearic acid chain at the sn-1 position and on the interaction with cholesterol will then be investigated.