Molecular Dynamics Simulation On Dipalmitoylphosphatidlcholine And Dipalmitoylphosphoethanolamine

Molecular dynamics simulations were used for a comprehensive study of the structural properties of saturated lipid bilayers,DPPC and DPPE In this investigation ,we have studied the solvent effects on values of Gibbs free energy, enthalpy, entropy, dipole moment and atomic charge when surround the DPPE (Dipalmitoyl phosphatidyl etanolamne)and DPPC (Dipalmitoyl phosphatidyl choline) molecules.DPPE and DPPC are taken as phospholipids with an equal polar heads and with the difference in the length of hydrocarbon chains. In this paper ab initio quantum mechanical calculations in three levels have been studied:Hartree-Fock (HF), DFT (B3LYP) and MP2. DPPE and DPPC were studied in gaseous phase and in five solvent and different basis sets:6-31g* ,6-311+g* ,3-21g* and 6-311++g* were tested and compared to determine which basis set is the most efficient to model these particular phospholipids. moreover, we have compared resulted thermodynamic values in gas phase as well as various solvents when surround the phospholipid molecules

کلیدواژه ها:

DPPE ، DPPC ، Solvent effect ، Qauntum mechanic ، thermodynamic valuse