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

Subject Areas : Journal of Physical & Theoretical Chemistry

M. Monajjemi ¹ , A. Poorazizi ² , R.A. khavari- Nejad ³ , F. Falahian ⁴ , M. Movehdi ⁵ , S. Saki ⁶ , F. Mollaamin ⁷ , B. Khalili Hadad ⁸

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Received: 2015-05-03 Accepted : 2015-05-03 Published : 2007-02-01

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Abstract :

phospholipids are important for the biological lipid and are commonly used in biophysical studies.A quantumcalculation for two phospholipids Dipalmitoylphosphatidylethanolamine and dipalmitoylphosphatidic acidwere performed using the abinitio software. Geometry optimization structures were obtained at RHF level using3-21G, 6-31G*. These basis sets were used To understanding the effects of environmental polarity on theconformation, geometry optimization in various different solvents by SCRF theory. The introduction of adielectric medium has significant effects on the energy, atomic charge distributions and dipole moments. As thepolarity of the medium increase, the conformational stability and total dipole moment of these moleculesincreases. In this work, the changes of atomic charge distribution for some of selected atoms also wereinvestigated.