title: Molecular dynamics simulations of DPPC bilayers using "LIME", a new coarse-grained model.
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.
authors.affiliation: Department of Chemical and Biomolecular Engineering, North Carolina State University, Engineering Building I, 911 Partners Way, Raleigh, North Carolina 27695-7905, United States.
authors.forename: Emily M
authors.initials: EM
authors.lastname: Curtis
authors.forename: Carol K
authors.initials: CK
authors.lastname: Hall
mesh_terms: D015060:1,2-Dipalmitoylphosphatidylcholine / Q000737:chemistry*; D008051:Lipid Bilayers / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D009010:Monte Carlo Method; D013696:Temperature; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
chemical_list: D008051:Lipid Bilayers; D014867:Water; D015060:1,2-Dipalmitoylphosphatidylcholine