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http://dx.doi.org/10.5012/bkcs.2010.31.04.895

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

Li, Zhong-Wei (State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University)
Min, Chun-Gang (State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University)
Ren, Ai-Min (State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University)
Guo, Jing-Fu (School of Physics, Northeast Normal University)
Goddard, John D. (Department of Chemistry, University of Guelph)
Feng, Ji-Kang (State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University)
Zuo, Liang (North China Mineral and Geology Testing Center of CNNC)
Publication Information
Bulletin of the Korean Chemical Society / v.31, no.4, 2010 , pp. 895-900 More about this Journal
Abstract
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.
Keywords
Firefly; Oxyluciferin; Bioluminescence; Luciferases; TDDFT;
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