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

Document Type : Research Paper

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Abstract

phospholipids are important for the biological lipid and are commonly used in biophysical studies.A quantum
calculation for two phospholipids Dipalmitoylphosphatidylethanolamine and dipalmitoylphosphatidic acid
were performed using the abinitio software. Geometry optimization structures were obtained at RHF level using
3-21G, 6-31G*. These basis sets were used To understanding the effects of environmental polarity on the
conformation, geometry optimization in various different solvents by SCRF theory. The introduction of a
dielectric medium has significant effects on the energy, atomic charge distributions and dipole moments. As the
polarity of the medium increase, the conformational stability and total dipole moment of these molecules
increases. In this work, the changes of atomic charge distribution for some of selected atoms also were
investigated.
Journal of Physical & Theoretical Chemistry
Volume 3, Issue 4 - Serial Number 4
February 2007
Pages 49-56

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