Patent ID: 8234074

Claim:
A method for simulating assembly of a membrane lipid bilayer with a coarse grain model of the membrane lipid, comprising: (1) representing the membrane lipid, with a coarse grain model; (2) generating an initial bilayer-like structure from a group of the coarse grain models using a Monte Carlo simulation procedure; (3) refining the initial bilayer-like structure using a molecular dynamics simulation to produce a substantially defect-free refined bilayer-like structure; and (4) outputting a representation of the refined substantially defect-free bilayer-like structure to a computer system, wherein each of (1)-(4) is performed on a suitably programmed computer, wherein the refined bilayer-like structure in (4) is substantially defect-free within 500 psec of simulation time when the method is performed on a model consisting of 548 W sites and 64 dimyristoyl-sn-glycero-phosphatidylcholine molecules run at 303.15 K in a constant temperature and volume ensemble, wherein each W site represents a triplet of water molecules, and wherein the coarse grain model results in an effective time scale of at least 100 ns.