Absorption spectra of estradiol and tryptophan constructed by the statistical and elongation methods

Vladimir Pomogaev, Anna Pomogaeva, Yuriko Aoki

    研究成果: ジャーナルへの寄稿記事

    14 引用 (Scopus)

    抄録

    The statistical quantum chemical/molecular dynamical method is developed and employed to reproduce optical spectra. This technique includes quantum-mechanical calculations on energy states and photophysical properties of molecular conformers obtained during molecular dynamical simulation. Polycyclic organic molecule estradiol surrounded by solvent particles and protein structure including tryptophan fragment under thermodynamical conditions are considered. A wide absorption spectrum over several excited electronic states of estradiol is constructed. First longwave absorption band of tryptophan-cage mini protein is built involving the elongation method. These statistical spectra reflect the main features of the corresponding experimental ones.

    元の言語英語
    ページ(範囲)1429-1433
    ページ数5
    ジャーナルJournal of Physical Chemistry A
    113
    発行部数8
    DOI
    出版物ステータス出版済み - 2 26 2009

    Fingerprint

    tryptophan
    Tryptophan
    elongation
    Absorption spectra
    Elongation
    Estradiol
    proteins
    absorption spectra
    Electronic states
    Electron energy levels
    optical spectrum
    Proteins
    fragments
    Molecules
    electronics
    molecules
    simulation
    energy

    All Science Journal Classification (ASJC) codes

    • Physical and Theoretical Chemistry

    これを引用

    Absorption spectra of estradiol and tryptophan constructed by the statistical and elongation methods. / Pomogaev, Vladimir; Pomogaeva, Anna; Aoki, Yuriko.

    :: Journal of Physical Chemistry A, 巻 113, 番号 8, 26.02.2009, p. 1429-1433.

    研究成果: ジャーナルへの寄稿記事

    @article{d38ce76de1bc45e98c52f432a61fcddb,
    title = "Absorption spectra of estradiol and tryptophan constructed by the statistical and elongation methods",
    abstract = "The statistical quantum chemical/molecular dynamical method is developed and employed to reproduce optical spectra. This technique includes quantum-mechanical calculations on energy states and photophysical properties of molecular conformers obtained during molecular dynamical simulation. Polycyclic organic molecule estradiol surrounded by solvent particles and protein structure including tryptophan fragment under thermodynamical conditions are considered. A wide absorption spectrum over several excited electronic states of estradiol is constructed. First longwave absorption band of tryptophan-cage mini protein is built involving the elongation method. These statistical spectra reflect the main features of the corresponding experimental ones.",
    author = "Vladimir Pomogaev and Anna Pomogaeva and Yuriko Aoki",
    year = "2009",
    month = "2",
    day = "26",
    doi = "10.1021/jp808262h",
    language = "English",
    volume = "113",
    pages = "1429--1433",
    journal = "Journal of Physical Chemistry A",
    issn = "1089-5639",
    publisher = "ACS Publications",
    number = "8",

    }

    TY - JOUR

    T1 - Absorption spectra of estradiol and tryptophan constructed by the statistical and elongation methods

    AU - Pomogaev, Vladimir

    AU - Pomogaeva, Anna

    AU - Aoki, Yuriko

    PY - 2009/2/26

    Y1 - 2009/2/26

    N2 - The statistical quantum chemical/molecular dynamical method is developed and employed to reproduce optical spectra. This technique includes quantum-mechanical calculations on energy states and photophysical properties of molecular conformers obtained during molecular dynamical simulation. Polycyclic organic molecule estradiol surrounded by solvent particles and protein structure including tryptophan fragment under thermodynamical conditions are considered. A wide absorption spectrum over several excited electronic states of estradiol is constructed. First longwave absorption band of tryptophan-cage mini protein is built involving the elongation method. These statistical spectra reflect the main features of the corresponding experimental ones.

    AB - The statistical quantum chemical/molecular dynamical method is developed and employed to reproduce optical spectra. This technique includes quantum-mechanical calculations on energy states and photophysical properties of molecular conformers obtained during molecular dynamical simulation. Polycyclic organic molecule estradiol surrounded by solvent particles and protein structure including tryptophan fragment under thermodynamical conditions are considered. A wide absorption spectrum over several excited electronic states of estradiol is constructed. First longwave absorption band of tryptophan-cage mini protein is built involving the elongation method. These statistical spectra reflect the main features of the corresponding experimental ones.

    UR - http://www.scopus.com/inward/record.url?scp=63849162428&partnerID=8YFLogxK

    UR - http://www.scopus.com/inward/citedby.url?scp=63849162428&partnerID=8YFLogxK

    U2 - 10.1021/jp808262h

    DO - 10.1021/jp808262h

    M3 - Article

    C2 - 19191515

    AN - SCOPUS:63849162428

    VL - 113

    SP - 1429

    EP - 1433

    JO - Journal of Physical Chemistry A

    JF - Journal of Physical Chemistry A

    SN - 1089-5639

    IS - 8

    ER -