A coarse grain model for phospholipids was systematically parametrized to mimic structural properties obtained from an atomistic simulation of a dimyristoylphosphatidylcholine bilayer. The model semiquantitatively reproduces the cross-sectional structure of a preassembled phospholipid bilayer obtained from an atomistic simulation; a property that was not directly fit. The model is sufficiently fast to permit the simulation of the self-assembly of the bilayer starting from a random configuration.
A computationally efficient coarse grain model designed to closely mimic specific phospholipids is used to
study a number of phospholipid systems to demonstrate its strengths and weaknesses. A study of a membrane
containing an anesthetic, halothane, illustrates the shortcomings of this model in treating systems without
extensive parametrization. In contrast, the power of the model is demonstrated by its ability to successfully
simulate the self-assembly of two phospholipid phases from random initial configurations: a lamellar phase
and a reverse hexagonal phase in a ternary system containing water, a hydrocarbon, and a phospholipid. The
aqueous columns in the reverse hexagonal phase tend to adopt polygonal cross sections and the local structure
of phospholipids is still bilayer-like. Molecular dynamics was found to be much more efficient at simulating
self-assembly in the current systems than Monte Carlo.
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