Abstract

Molecular dynamics simulations of DOPC lipid bilayers: The effect of Lennard-Jones parameters of hydrocarbon chains

Author(s): Xiaoyang Qi, Anping Liu

The current Chemistry at Harvard Molecular Mechanics (CHARMM) force field cannot accurately describe the properties of unsaturated phospholipid membranes. In this paper, a series of simulations was performed in which the Lennard-Jones (L-J) parameters of lipid acyl chains of dioleoylphosphatidylcholine (DOPC) were systematically adjusted. The results showed that adjustment of the L-J parameters in lipid acyl chains can significantly improve the current CHARMMforce field.