Abstract
The quantum-chemical calculation for pig insulin was done by the ENFC method in which the matrix elements were calculated in the ab initio level with the help of a minimal basis. The aqueous solution surrounding insulin was simulated by putting point charges around the residues that have electric charges. The electronic density of states (DOS) of insulin confirmed the conclusions obtained from aperiodic model peptide chains. It is shown that the frontier orbitals of the insulin were mainly localized on those residues which are involved in the expression of biological activity of insulin.
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Ye, YJ., Ladik, J. The application of the extended negative factor counting method to deal with the electronic energy levels of pig insulin. J Math Chem 14, 141–152 (1993). https://doi.org/10.1007/BF01164462
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DOI: https://doi.org/10.1007/BF01164462