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W1967587325 abstract "The effect of side-chain protonation and tautomerization of histidine on the electronic structure of proteins is investigated. Ab initio band structure results for protonated polyhistidine, polyhistidine in both tautomeric forms, polyglycine and polyalanine are reported. The density of states of the corresponding composite aperiodic polypeptides is studied using the simple negative factor counting method. It is shown how these side-chain reactions reduce the fundamental gap in aperiodic proteins, thereby modifying their conduction properties." @default.
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W1967587325 creator A5072512848 @default.
W1967587325 date "1986-08-01" @default.
W1967587325 modified "2023-10-14" @default.
W1967587325 title "Ab initio study of the effect of side-chain reactions on the electronic structure of proteins" @default.
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W1967587325 doi "https://doi.org/10.1016/0009-2614(86)80209-3" @default.
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