Quantum chemical calculation of crystalline model of biomembrane

摘要: A theoretical study on the possibility of protons transfer in biomembranes via continuous systems hydrogen bonds was carried out basis a simple crystalline model IPE–HCl (crystals phosphatidylethanolamine titrated with HCl). combined approach used involving optimization atomic structure by method molecular mechanics and subsequent nonempirical quantum chemistry calculation electronic IPE–HCl. For atoms, yielded more precise positions compared to those found experimental X-ray (monoclinic space group C2/c, 240 atoms primitive unit cell). Quantum IPE–HCL crystal performed optimized positions. The Hartree–Fock LCAO is as computer code CRYSTAL. calculated values Mulliken charges P-O-H groups are essentially closer for than charge other atoms. This result supports assumption about importance membrane-like structures. In agreement proton mechanism energy transfer, presumed biomembranes, total configuration transferred close that undistorted structure. © 2003 Wiley Periodicals, Inc. Int J Chem, 2004