Electronic Structure Analysis for Active Sites of Pig Insulin

Abstract

Abstract: The quantum chemical calculation of the entire molecule of pig insulin is carried out by the extended negative factor counting method, in which the matrix elements are calculated in EHMOscheme.The concept of frontier orbitals is extended to involve those molecular orbitals with energies near to the Fermi level.The frontier orbitals localized at a few residues are simply named as "active orbitals".The results show that there are active orbitals at 70% of the active sites of pig insulin.The results show that there might be intrinsic relationship between the active orbitals of pig insulin and its biological activities but there is not 1-1 correspondance.The change of the three-dimensional conformation of pig insulin could result in the change of its electronic structures.The residues of the same kind may have different energy levels and distribution of active orbitals when they are in the different positions of the molecule.

Key words: Insulin, Active sites, Electronic structure

TrendMD:

YE Yuan-Jie . Electronic Structure Analysis for Active Sites of Pig Insulin[J]. Chem. J. Chinese Universities, 1993, 14(6): 812.

References

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