Theoretical study on amphi-ionophorability of peptide nanorings

Tesuo Yamada, Kazumasa Takechi, Tsutomu Nakanishi, Hajime Okamoto, Kyozaburo Takeda

    Research output: Contribution to journalArticle

    4 Citations (Scopus)

    Abstract

    In order to study amphi-ionophorability in peptide nanorings (PNRs), we calculated the electronic and molecular structures of X/BPNR using a cation of alkaline metal (AM) and alkali earth metal (AEM) atoms or an anion of halogen (HL) atoms as the guest ion X and by changing the number of component amino acid residues (n = 5, 6, 8). Three characteristic clathrate forms, waffle, saturn, and volcano, were found. These forms are well classified in terms of the ratio of the radii of the guest ion X and the host nPNR. We further study the first-optical excitonic state having a spin singlet or triplet multiplicity by UHF and CIS approaches. Photoexcitation tends to expand the pore size of PNR, but the electron correlation weakens the corresponding deformation. Consequently, the optimized forms of the photoexcited X/6PNR clathrate compounds resemble those obtained in the ground state

    Original languageEnglish
    Pages (from-to)7586-7595
    Number of pages10
    JournalJapanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
    Volume46
    Issue number11
    DOIs
    Publication statusPublished - 2007 Nov 6

    Fingerprint

    Nanorings
    clathrates
    Peptides
    peptides
    Electron correlations
    Atoms
    Commonwealth of Independent States
    Volcanoes
    Photoexcitation
    Ions
    Saturn
    Metals
    photoexcitation
    volcanoes
    metals
    halogens
    Ground state
    Molecular structure
    Pore size
    Electronic structure

    Keywords

    • Ab initio calculation
    • Amphi-ionohophore
    • Anions of halogens
    • Cation of alkali metals and alkali-earth metals
    • CIS
    • Electronic and molecular structures
    • Excitonic structure
    • Ion chelate compound
    • Peptide nanoring
    • UHF

    ASJC Scopus subject areas

    • Physics and Astronomy (miscellaneous)

    Cite this

    Theoretical study on amphi-ionophorability of peptide nanorings. / Yamada, Tesuo; Takechi, Kazumasa; Nakanishi, Tsutomu; Okamoto, Hajime; Takeda, Kyozaburo.

    In: Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers, Vol. 46, No. 11, 06.11.2007, p. 7586-7595.

    Research output: Contribution to journalArticle

    Yamada, Tesuo ; Takechi, Kazumasa ; Nakanishi, Tsutomu ; Okamoto, Hajime ; Takeda, Kyozaburo. / Theoretical study on amphi-ionophorability of peptide nanorings. In: Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers. 2007 ; Vol. 46, No. 11. pp. 7586-7595.
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