Molecular simulations of mesoscopic bilayer phases

Abstract

Dissipative particle dynamics simulations are used to study the self-assembly of lipids into bilayers. With a simple mesoscopic lipid-water model, we observe the formation of the liquid crystalline phase [Formula presented] and gel phases in which the tails are interdigitated [Formula presented] or noninterdigitated [Formula presented] For double-tail lipids experiments show all three phases, while for single-tail lipids only [Formula presented] and [Formula presented] are observed. We show that at sufficiently high head-head repulsion the [Formula presented] is stable for single-tail lipids. This suggests that it might be possible to induce an [Formula presented] transition by adding chaotropic salts. © 2003 The American Physical Society.