Application Of Atom-bond Electronegativity Equalization Method σπ Model In The Research Of Polypeptides And Base Pairs Of Nucleic Acids

Application of Atom-bond electronegativity equalization method σπ modelin research of polypeptides and base pairs of nucleic acidsAtom-bond electronegativity equalization method σπ (ABEEMσπ) model, which is based on Density Functional Theory and Electronegtivity Equalization Method, has gained satisfying results in computing and illustrating the relations between structures and properties of biomacromolecule system. This paper is on computing several quantities, such as global softness,charge distribution and hydrogen bond energy of polypeptides and base pairs of nuclei acid by using ABEEMσπ model.Employing global softness obtained from this scheme, we have explored relationship between structure and biological activity of bioactive polypeptides, such as oxytocic hormone and its substitutes. At the same time, good conclusions that the charge distribution of polypeptides and base pairs computed by ABEEMσπ model are conformed to that computed by ab inito HF/STO-3G have been acquired. Furthermore, intramolecular hydrogen bond energy of thirteen member rings in polypeptides and intermolecular hydrogen bond energy of base pairs in nucleic acids have been worked out by applying the charge distributions of ABEEMσπ model. The results are in good accord with that of previous experiments and theories.