Sensitivity of molecular dynamics simulations of lipids to the size of the ester carbon

The dependence of molecular dynamics simulations of lamellar lipid systems on the potential energy parameters is examined. The radius of the ester carbon has a remarkable effect on the square area per lipid chain in contrast to the polarity of the glycerol ester, which does not. As a test system we make use of double-layers of the neutral triacylglycerol, trioctanoin, in the gel or α-phase.