Ab initio studies of lipid model species. 1. Dimethyl phosphate and methyl propyl phosphate anions

With the aim of developing force fields for lipid /membrane simulations, extensive ab initio calculations have been carried out on lipid model compounds. This contribution reports results from searching the potential energy surfaces of two simple model species, the dimethyl phosphate and methyl propyl phosphate anions. It is shown that most of the critical structural features of phospholipids found experimentally in crystals, in the gel and liquid crystal phases, and in solution are also seen from quantum mechanical calculations on these simple systems in the gas phase