Studies of Hydrogen Bonding Effects on DiPalmitoyl Phosphatidyl Etanolamine (DPPE) by theoretical Methods

Abstract

Hydrogen bonding of DPPE with water that surrounded of membrane, plays an important role in permeability of<br />membrane that we were presented this matter with analysis of bond angles and torsion angles before and after of<br />added water molecules.<br />Interaction with water molecules causes some changes in the geometry of DPPE which were explained by<br />the contribution of zwitterionic form of DPPE molecule, also hydrated DPPE becomes stabilized. Comparison<br />between theoretical and experimental values of geometry of DPPE molecule calculations at HF/3-21G level<br />produce results in better agreement with the crystallography structure. The NMR shielding tensor of selected<br />atoms in the hydrated complexes of DPPE were reported by ab initio level of theory.