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

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.