Publication: Cholesterol Shows Preference for the Interior of Polyunsaturated Lipid Membranes

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Title	Cholesterol Shows Preference for the Interior of Polyunsaturated Lipid Membranes
Authors/Editors*	S. J. Marrink, A. H. de Vries, T. A. Harroun, J. Katsaras, S. R. Wassall
Where published*	Journal of the American Chemical Society
How published*	Journal
Year*	2008
Volume	130
Number	1
Pages	10-11
Publisher	American Chemical Society
Keywords	Cholesterol, neutron diffraction, MARTINI coarse grained mode
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Abstract	Recent neutron scattering experiments showed a striking manifestation of the aversion between polyunsaturated fatty acid (PUFA)-containing lipids and cholesterol. Selectively deuterated cholesterol/ 1,2-diarachidonylphosphatidylcholine (DAPC) samples revealed that the hydroxyl of the sterol resides at the center of the bilayer. Here we use a recently parametrized coarse grain simulation model to shed light on these puzzling experimental observations. Using a simulation setup in close correspondence to the experimental conditions, we reproduce the experimental neutron scattering profiles to a large extent. The simulations allow us to analyze the behavior of cholesterol in detail; we show that the interaction of cholesterol with the PUFA chains of DAPC leads to a fast flip-flop rate for the sterol and an increased preference of the sterol for the unusual location embedded between the monolayer leaflets.