Abstract
We presented an implicit solvent CG model in a bottom-up scheme for simulations of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) bilayer membranes. The usage of implicit solvent enables membrane simulations on large length- and time-scale at modest computational expense. Despite an improved computational efficiency, the model preserves chemical specificity and quantitative accuracy in comparison with top-down solvent-free CG bilayer models. In the CG model, each of the CG sites was associated with the center-of-mass of a specific group of atoms in the all-atom representation of POPC. The bonded and non-bonded interaction parameters together with the effective cohesive interactions mimicking the hydrophobic effect were systematically derived by matching radial distribution functions, density and pressure profiles of the bilayer, and self-assembly of lipids in all-atom simulations of POPC phospholipids. The CG model is especially useful for studies of large-scale phenomena in membranes which require a detailed description of chemical specificity, e.g. membrane patches interacting with movable and transformable membrane proteins/peptides.
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