First-Principles Study on Electronic Structures of Protein Nanotubes

Katsuhiko Fukasaku, Kyozaburo Takeda, Kenji Shiraishi

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Abstract

The electronic structures of protein nanotubes (PNTB), which are formed by the periodical stacking of cyclo-peptide-ring (CPR) rings, are theoretically investigated in terms of the ab initio calculations. The inter-ring H bonds among the CPRs cause the electronic interaction when CPRs are periodically stacked. This interaction has a potential to delocalize electrons and holes along the tube axis as if the band conduction occurs through the bridging H bonds. The protonation of this system is also investigated. The migrated proton (charged H* species) is expected to create the impurity (acceptor) level in the band gap of the PNTB.

Original languageEnglish
Pages (from-to)3751-3760
Number of pages10
Journaljournal of the physical society of japan
Volume67
Issue number11
DOIs
Publication statusPublished - 1998 Nov

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Keywords

  • Energy band gap
  • First-principles electronic structures
  • Local density functional method
  • Protein nanotubes

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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