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• W2079235499 abstract "A new intermediate resolution model for phospholipids, LIME, designed for use with discontinuous molecular dynamics (DMD) simulations is presented. The implicit-solvent model was developed using a multiscale modeling approach in which the geometric and energetic parameters are obtained by collecting data from atomistic simulations of a system composed of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) molecules and explicit water. In the model, 14 coarse-grained sites that are classified as 1 of 6 types represent DPPC. DMD simulations performed on a random solution of DPPC resulted in the formation of a defect-free bilayer in less than 4 h. The bilayer formed quantitatively reproduces the main structural properties (e.g., area per lipid, bilayer thickness, bond order parameters) that are observed experimentally. In addition, the bilayer transitions from a liquid-crystalline phase to a tilted gel phase when the temperature is reduced. Transbilayer movement of a lipid from the bottom leaflet to the top leaflet is observed when the temperature is increased." @default.
• W2079235499 created "2016-06-24" @default.
• W2079235499 creator A5018421255 @default.
• W2079235499 creator A5057051008 @default.
• W2079235499 date "2013-04-16" @default.
• W2079235499 modified "2023-10-16" @default.
• W2079235499 title "Molecular Dynamics Simulations of DPPC Bilayers Using “LIME”, a New Coarse-Grained Model" @default.
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• W2079235499 doi "https://doi.org/10.1021/jp309712b" @default.
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