Theoretical Study on Emission Spectra of Bioluminescent Luciferases by Fragment Molecular Orbital Method

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  • Tagami Ayumu
    Graduate School of Human Development, Kobe University
  • Ishibashi Nobuhiro
    Faculty of Human Development, Kobe University
  • Kato Dai-ichiro
    Graduate School of Engineering, Hyogo University
  • Taguchi Naoki
    Graduate School of Science, Rikkyo University
  • Mochizuki Yuji
    Graduate School of Science, Rikkyo University CREST, Japan Science and Technology Agency (JST)
  • Watanabe Hirofumi
    CREST, Japan Science and Technology Agency (JST) Graduate School of Human Development and Enviroment, Kobe University
  • Ito Mika
    CREST, Japan Science and Technology Agency (JST) Graduate School of Human Development and Enviroment, Kobe University
  • Tanaka Shigenori
    Graduate School of Human Development, Kobe University Faculty of Human Development, Kobe University CREST, Japan Science and Technology Agency (JST) Graduate School of Human Development and Enviroment, Kobe University

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Other Title
  • フラグメント分子軌道法によるホタルルシフェラーゼの発光特性に関する理論的研究

Abstract

The fragment molecular orbital (FMO) method, in which a molecule or a molecular cluster is divided into small fragments, enables ab initio calculations of large molecules such as protein and DNA with chemical accuracy. In this study, we have performed the multilayer fragment molecular orbital (MLFMO) calculations for a firefly luciferase / oxyluciferin molecular system. We employed wild-type (emitting-green) and three mutant (emitting-red or emitting-orange) luciferases. The calculated results of emission energies for the four structures agreed well with experimental data. We also discussed the details of calculations and the significance of environmental effects on emission spectra.

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