Multiscale Coarse-Graining of Mixed Phospholipid/Cholesterol Bilayers

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Abstract
Coarse-grained (CG) models for mixed dimyristoylphosphatidylcholine (DMPC)/cholesterol lipid bilayers are constructed using the recently developed multiscale coarse-graining (MS-CG) method. The MS-CG method permits a systematic fit of the bonded and nonbonded interactions and system pressure to trajectory and force data derived from an underlying reference all-atom molecular dynamics (MD) simulation. The CG sites for lipid and cholesterol molecules are associated with the centers-of-mass of atomic groups because of the simplicity in the evaluation of the forces acting on them from the atomistic MD data. Corresponding models with four-site and seven-site representations of the cholesterol molecule were also developed. The latter CG models differed by the bonding scheme of CG sites to represent intramolecular interactions. A one-site MS-CG model based on the TIP3P potential was used for water, with the interaction site placed at the molecular geometrical center, and the analytical fit of the model is presented. The MS-CG models were then used to conduct simulations in the constant NPT ensemble which reproduce accurately the structural properties as seen in the full all-atom MD simulation.