title: Pressure-area isotherm of a lipid monolayer from molecular dynamics simulations.
abstract: We calculated the pressure-area isotherm of a dipalmitoyl-phosphatidylcholine (DPPC) lipid monolayer from molecular dynamics simulations using a coarse-grained molecular model. We characterized the monolayer structure, geometry, and phases directly from the simulations and compared the calculated isotherm to experiments. The calculated isotherm shows liquid-expanded and liquid-condensed phases and their coexistence plateau. At high pressure, the monolayer surface is rippled; upon further compression, the monolayer undergoes a collapse. We studied the effect of temperature and system size on the isotherm slope and phase coexistence region. Thermodynamic and dynamic properties of the monolayer phases were also investigated.
authors.affiliation: Department of Biological Sciences, University of Calgary, Calgary, Alberta, Canada.
authors.forename: Svetlana
authors.initials: S
authors.lastname: Baoukina
authors.forename: Luca
authors.initials: L
authors.lastname: Monticelli
authors.forename: Siewert J
authors.initials: SJ
authors.lastname: Marrink
authors.forename: D Peter
authors.initials: DP
authors.lastname: Tieleman
mesh_terms: D015060:1,2-Dipalmitoylphosphatidylcholine / Q000737:chemistry*; D003198:Computer Simulation; D008567:Membranes, Artificial; D008956:Models, Chemical; D011312:Pressure; D013816:Thermodynamics
chemical_list: D008567:Membranes, Artificial; D015060:1,2-Dipalmitoylphosphatidylcholine