A Study on the Reaction Mechanism of Through Bond Electron Transfer in Proteins by the Elongation Method

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For the analysis of the mechanism of electron transfer in proteins, the elongation program package was extended to be able to calculate the local state density. This program was applied to oligopeptides with 10-30 amino acid residues. The local state densities in the vicinity of HOMO and LUMO were obtained. It is found that the local state densities were found to be strongly dependent upon the amino acid sequences as well as the three-dimensional structures. Thus, by calculating the local state density, the through bond interaction in proteins was found to be predicted.Next, the elongation method was extended to calculate the electronic structures of the three-dimensional proteins. That is, first of all, the electronic structure of the oligopeptides is calculated, followed by the combinations of the electronic structures of two oligopeptides. The electronic structures of three dimensional structures were thus found to be able to synthesize theoretically with hieratical structures.