Studies of Hydrogen Bonding Effects on DiPalmitoyl Phosphatidyl Etanolamine (DPPE) by theoretical Methods
Subject Areas : Journal of Physical & Theoretical Chemistry
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Keywords: Hydrogen bonding, DPPE, Zwitterionic,
Abstract :
Hydrogen bonding of DPPE with water that surrounded of membrane, plays an important role in permeability ofmembrane that we were presented this matter with analysis of bond angles and torsion angles before and after ofadded water molecules.Interaction with water molecules causes some changes in the geometry of DPPE which were explained bythe contribution of zwitterionic form of DPPE molecule, also hydrated DPPE becomes stabilized. Comparisonbetween theoretical and experimental values of geometry of DPPE molecule calculations at HF/3-21G levelproduce results in better agreement with the crystallography structure. The NMR shielding tensor of selectedatoms in the hydrated complexes of DPPE were reported by ab initio level of theory.