First-principles study of the electronic and molecular structure of protein nanotubes

Hajime Okamoto, Kyozaburo Takeda, Kenji Shiraishi

    Research output: Contribution to journalArticle

    20 Citations (Scopus)

    Abstract

    The electronic and molecular structures of protein nanotubes (PNT's) have been investigated theoretically by first-principles electronic structure calculations. The results have been discussed in comparison to those of the polypeptide open chains (POC's) and polypeptide closed rings (PCR's) in order to give a systematic understanding. Focusing on the intra-ring and inter-ring hydrogen bonds (HB's), we also investigate the PCR stacking mechanism. The present calculation reveals that PNT's are semiconductors and that an extra proton in the tube interior has the potential to be an electron acceptor.

    Original languageEnglish
    Article number115425
    Pages (from-to)1154251-11542517
    Number of pages10388267
    JournalPhysical Review B - Condensed Matter and Materials Physics
    Volume64
    Issue number11
    Publication statusPublished - 2001 Sep 15

    Fingerprint

    Polypeptides
    Nanotubes
    Molecular structure
    Electronic structure
    nanotubes
    polypeptides
    molecular structure
    electronic structure
    proteins
    Proteins
    Peptides
    rings
    Protons
    Hydrogen bonds
    Semiconductor materials
    Electrons
    hydrogen bonds
    tubes
    protons
    electrons

    ASJC Scopus subject areas

    • Condensed Matter Physics

    Cite this

    First-principles study of the electronic and molecular structure of protein nanotubes. / Okamoto, Hajime; Takeda, Kyozaburo; Shiraishi, Kenji.

    In: Physical Review B - Condensed Matter and Materials Physics, Vol. 64, No. 11, 115425, 15.09.2001, p. 1154251-11542517.

    Research output: Contribution to journalArticle

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