Estimation of parameters of the large-grained model of lipids with quantum-chemical methods

A large-grained model of a lipid bilayer is analyzed in the article. The parameters of the intramolecular potentials of coarse-grained dipalmitoilphosphatidilcholine (DpPC) molecule are determined by adjusting to its mechanical properties evaluated by quantum-chemical calculations from first principles. Physicochemical properties of the bilayer obtained by the offered model are in good agreement with the experimental results.