title: Molecular simulation of the DMPC-cholesterol phase diagram.
abstract: In this paper, we present a coarse-grained model of a hydrated saturated phospholipid bilayer (dimyristoylphosphatidylcholine, DMPC) containing cholesterol that we study using a hybrid dissipative particle dynamics-Monte Carlo method. This approach allows us to reach the time and length scales necessary to study structural and mechanical properties of the bilayer at various temperatures and cholesterol concentrations. The properties studied are the area per lipid, condensation, bilayer thickness, tail order parameters, bending modulus, and area compressibility. Our model quantitatively reproduces most of the experimental effects of cholesterol on these properties and reproduces the main features of the experimental phase and structure diagrams. We also present all-atom simulation results of the system and use these results to further validate the structure of our coarse-grained bilayer. On the basis of the changes in structural properties, we propose a temperature-composition structure diagram, which we compare with the experimental phase and structure diagrams. Attention is paid to the reliability and interpretation of the model and simulation method and of the different experimental techniques. The lateral organization of cholesterol in the bilayer is discussed.
authors.affiliation: Department of Chemical Engineering, University of California, Berkeley, 101B Gilman Hall, Berkeley, California 94720-1462, USA. frederickdemeyer@berkeley.edu
authors.forename: Frédérick J-M
authors.initials: FJ
authors.lastname: de Meyer
authors.forename: Ayelet
authors.initials: A
authors.lastname: Benjamini
authors.forename: Jocelyn M
authors.initials: JM
authors.lastname: Rodgers
authors.forename: Yannick
authors.initials: Y
authors.lastname: Misteli
authors.forename: Berend
authors.initials: B
authors.lastname: Smit
mesh_terms: D002784:Cholesterol / Q000737:chemistry*; D004134:Dimyristoylphosphatidylcholine / Q000737:chemistry*; D057927:Hydrophobic and Hydrophilic Interactions; D008051:Lipid Bilayers / Q000737:chemistry*; D008954:Models, Biological; D015394:Molecular Structure; D009010:Monte Carlo Method; D044367:Phase Transition; D013314:Stress, Mechanical; D013696:Temperature; D013816:Thermodynamics
chemical_list: D008051:Lipid Bilayers; D002784:Cholesterol; D004134:Dimyristoylphosphatidylcholine