Theoretical Study of the Relationships between Excited State Geometry Changes and Emission Energies of Oxyluciferin

In order to find a relationship between firefly luciferases structure and bioluminescence spectra, we focus on excited substrate geometries which may be affected by rigid luciferases. Density functional theory (DFT) and time dependent DFT (TDDFT) were employed. Changes in only six bond lengths of th...

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Bibliographic Details
Published in:Bulletin of the Korean Chemical Society 2010, 31(4), , pp.895-900
Main Authors: Li, Zhong-Wei, Min, Chun-Gang, Ren, Ai-Min, Guo, Jing-Fu, Goddard, John D., Feng, Ji-Kang, Zuo, Liang
Format: Article
Language:English
Subjects:
화학
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Summary:In order to find a relationship between firefly luciferases structure and bioluminescence spectra, we focus on excited substrate geometries which may be affected by rigid luciferases. Density functional theory (DFT) and time dependent DFT (TDDFT) were employed. Changes in only six bond lengths of the excited substrate are important in determining the emission spectra. Analysis of these bonds suggests the mechanism whereby luciferases restrict more or less the excited substrate geometries and to produce multicolor bioluminescence. KCI Citation Count: 3
ISSN:0253-2964
1229-5949
DOI:10.5012/bkcs.2010.31.04.895