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  • Title: Pressure-area isotherm of a lipid monolayer from molecular dynamics simulations.
    Author: Baoukina S, Monticelli L, Marrink SJ, Tieleman DP.
    Journal: Langmuir; 2007 Dec 04; 23(25):12617-23. PubMed ID: 17973510.
    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.
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