Density functional theory approach for coarse-grained lipid bilayers

Abstract

Lipid bilayers are important inhomogeneous fluid systems that mediate the environment of cells and the interaction of cells with their environment. A variety of approaches have been taken to model the lipid molecules in bilayers, from all atom molecular dynamics to rigid body liquid crystals. In this paper we discuss the application of a density functional theory approach that treats the lipid molecules at the coarse-grained level of a freely jointed chain. This approach allows for compressibility effects, and can therefore be used to study not only the long range structure in lipid bilayers, but also the nanoscale structure induced in the bilayer when the lipids crystallize or when an inclusion (e.g., an embedded protein) is present. This paper presents a detailed analysis of fluid bilayers and lamellae predicted by the theory. In particular we locate solutions with zero surface tension. We calculate the phase diagram for all possible phases with planar symmetry, including uniform macrophases. Surprisingly, we find a first-order phase transition from the lamellar phase to an isolated bilayer phase on lowering the temperature. This transition appears to be driven by solvent packing effects. A further lowering of the temperature leads to a set of highly ordered bilayers.