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Ab initio study of the effect of side-chain reactions on the electronic structure of proteins

✍ Scribed by A.K. Bakshi; J. Ladik

Publisher: Elsevier Science
Year: 1986
Tongue: English
Weight: 498 KB
Volume: 129
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(86)80209-3

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✦ Synopsis

The effect of sidechain protonation and tautomerization of histidine on the electronic structure of proteins is investigated. Ab initio band structure results for proton&d polyhktidine, 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.

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