Main phase transition in lipid bilayers: Phase coexistence and line tension in a soft, solvent-free, coarse-grained model

M Homberg and M Muller, JOURNAL OF CHEMICAL PHYSICS, 132, 155104 (2010).

DOI: 10.1063/1.3369005

We devise a soft, solvent-free, coarse-grained model for lipid bilayer membranes. The nonbonded interactions take the form of a weighted- density functional, which allows us to describe the thermodynamics of self-assembly and packing effects of the coarse-grained beads in terms of a density expansion of the equation of state and weighting functions that regularize the microscopic bead densities, respectively. Identifying the length and energy scales via the bilayer thickness and the thermal energy scale, k(B)T, the model qualitatively reproduces key characteristics (e.g., bending rigidity, area per molecule, and compressibility) of lipid membranes. We employ this model to study the main phase transition between the fluid and the gel phase of the bilayer membrane. We accurately locate the phase coexistence using free energy calculations and also obtain estimates for the bare and the thermodynamic line tension.

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