Abstract
By use of empirical 0โ1โ6โ12 atomโatom potential functions and the PCILOCC method intraโ and intermolecular interactions of glyceroโphosphorylโethanolamine model head groups in a planar layer crystal were calculated. Starting from investigations of the twoโdimensional energyโcontour diagrams the minima of energy as a function of all head group torsion angles were calculated using a gradient procedure. Within an interval of 15 kcal/mol above the energy of the global minimum we obtained about 30 local minima. These results demonstrate a high flexibility of the investigated phosphorylethanolamine head group in agreement with experiment. The ethanolamine moiety exists in enantiomeric conformations. With the torsion angles of the 0โ1โ6โ12 energy minimization procedure PCILOCC calculations were carried out. These calculations yield the xโray conformation as the most stable one (unitโcell stabilization energy = โ36.3 kcal/mol). The PCILOCC as well as the potential function calculations show that the conformation of phospholipid head groups in layer crystals is determined by intramolecular as well as by intermolecular interactions with neighboring phospholipid molecules.