Application Atom - Bond Electronegativity Equalization Method Of Peptide Molecules

The properties of the molecules is basically determined by the electron density of the system..Therefore, it is quite essential to know how the electron density responds to changes in molecular configuration and chemical environment. Recently, the density functional theory which treats directly the electron density as the basic variable, provides a natural framwork for modeling the charges responding to the environment. The interaction of static electricity is important in the biological system, so calculating the charges of atoms in the system of biological of large molecules is important. On the basis of electronegativity equalization principle and ABEEM?? model, we have calculated total energy, the charge distribution and global hardness of many large biological molecules and discuss these chemical information. We have also calculated the energy of H-bond which is important in the configuration in the biological molecules, and the results is in accordance with the experimental conclusion. By employing global hardness obtained from the scheme, we have explored the relationship between structure and biological activity of medical molecules.