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  • Title: Hysteresis and the Cholesterol Dependent Phase Transition in Binary Lipid Mixtures with the Martini Model.
    Author: Arnarez C, Webb A, Rouvière E, Lyman E.
    Journal: J Phys Chem B; 2016 Dec 29; 120(51):13086-13093. PubMed ID: 27976582.
    Abstract:
    Extensive Martini simulation data, totaling 5 ms, is presented for binary mixtures of dipalmitoylphosphatidylcholine (DPPC) and cholesterol. Using simulation initiated from both gel (so) and liquid-disordered (Ld) phases, significant and strongly cholesterol-dependent hysteresis in the enthalpy as a function of temperature is observed for cholesterol mole fractions from 0 to 20 mol %. Although the precise phase transition temperature cannot be determined due to the hysteresis, the data are consistent with a first order gel to fluid transition, which increases in temperature with cholesterol. At 30 mol % cholesterol, no hysteresis is observed, and there is no evidence for a continuous transition, in either structural parameters like the area per lipid or in the heat capacity as a function of temperature. The results are consistent with a single uniform phase above a critical cholesterol composition between 20 and 30 mol % in Martini, while highlighting the importance and difficulty of obtaining the equilibrium averages to locate phase boundaries precisely in computational models of lipid bilayers.
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