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

Vladimir Pomogaev, Anna Pomogaeva, Yuriko Aoki

    研究成果: Contribution to journalArticle査読

    14 被引用数 (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.

    本文言語英語
    ページ(範囲)1429-1433
    ページ数5
    ジャーナルJournal of Physical Chemistry A
    113
    8
    DOI
    出版ステータス出版済み - 2 26 2009

    All Science Journal Classification (ASJC) codes

    • Physical and Theoretical Chemistry

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