A systematically coarse-grained solvent-free model for quantitative phospholipid bilayer simulations.

ABSTRACT: We present an implicit solvent coarse-grained (CG) model for quantitative simulations of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) bilayers. The absence of explicit solvent enables membrane simulations on large length and time scales at moderate computational expense. Despite improved computational efficiency, the model preserves chemical specificity and quantitative accuracy. The bonded and nonbonded interactions together with the effective cohesion mimicking the hydrophobic effect were systematically tuned by matching structural and mechanical properties from experiments and all-atom bilayer simulations, such as saturated area per lipid, radial distribution functions, density and pressure profiles across the bilayer, P(2) order, etc. The CG lipid model is shown to self-asse

SUBMITTER: Wang ZJ 

PROVIDER: S-EPMC2928645 | biostudies-literature | 2010 Sep

REPOSITORIES: biostudies-literature