Ab initio and charge study of phospholipids in gas phase and solution

Abstract

phospholipids are important for the biological lipid and are commonly used in biophysical studies.A quantum<br />calculation for two phospholipids Dipalmitoylphosphatidylethanolamine and dipalmitoylphosphatidic acid<br />were performed using the abinitio software. Geometry optimization structures were obtained at RHF level using<br />3-21G, 6-31G*. These basis sets were used To understanding the effects of environmental polarity on the<br />conformation, geometry optimization in various different solvents by SCRF theory. The introduction of a<br />dielectric medium has significant effects on the energy, atomic charge distributions and dipole moments. As the<br />polarity of the medium increase, the conformational stability and total dipole moment of these molecules<br />increases. In this work, the changes of atomic charge distribution for some of selected atoms also were<br />investigated.