Comparison of density functional theory and simulation of fluid bilayers

Abstract

We compare results of classical density functional theory (DFT) to molecular dynamics (MD) simulations of coarse-grained models of lipids in solvent. We find that the DFT captures the liquid structure of coarse-grained lipids both near surfaces and in bilayers adequately. In contrast we find that the MD simulations do not predict ordering in bilayers as is observed in low temperature DFT calculations. The mechanical properties of the fluid DFT bilayers are qualitatively similar to those of the MD bilayers; in particular the shapes of the lateral stress profiles are similar. Values of the area compressibility modulus are in reasonable agreement with previous work on coarse-grained lipids.