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

Vladimir Pomogaev, Anna Pomogaeva, Yuriko Aoki

    Research output: Contribution to journalArticle

    14 Citations (Scopus)

    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.

    Original languageEnglish
    Pages (from-to)1429-1433
    Number of pages5
    JournalJournal of Physical Chemistry A
    Volume113
    Issue number8
    DOIs
    Publication statusPublished - Feb 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

    Cite this

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

    In: Journal of Physical Chemistry A, Vol. 113, No. 8, 26.02.2009, p. 1429-1433.

    Research output: Contribution to journalArticle

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