THEORETICAL-STUDIES OF THE CONFORMATIONS AND INTERACTION PROPERTIES OF NEUTRAL LIPID MOLECULES - GLYCERYLMONOOLEATE

A theoretical study of the conformation and interaction properties of glycerylmonooleate molecules was carried out as a preliminary step towards understanding their organization into layers. The evolution of the structural and energy characteristics of systems comprising one to seven molecules is described, putting into evidence the respective contributions of the polar heads and hydrocarbon chains. The dependence of the interaction energies on the geometry of the molecular packing shows the flexible and polymorphic properties. A disposition in layer was found, where the packing of the heads controlled by a network of hydrogen bonds is easily accommodated with the packing of the chains, due to the easy rotations around the bonds linking heads and chains.