DPD simulation to reproduce lipid membrane microdomains based on fragment molecular orbital calculations

Abstract

Lipid domains play a critical role in signal transduction and transport across cell membranes. The formation of domains in “HLC” ternary lipid bilayers composed of high transition temperature (high- Tm ) lipids, low- Tm lipids, and cholesterol (Chol) has been extensively studied as a raft-like system. Recently, experiments were performed to control the formation of submicron domains in LLC lipid bilayers containing low- Tm phosphatidylethanolamine (PE), low- Tm phosphatidylcholine (PC), and Chol by manipulating the presence or absence of Chol. The formation of microdomains in this LLC mixture was replicated by dissipative particle dynamics simulation. The results show that domain formation can be replicated.

Keywords

• lipid membrane
• cholesterol
• dissipative particle dynamics (DPD)
• fragment molecular orbital (FMO)