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

Bulletin of the Korean chemical society

Zhong wei Li¹  Liang Zuo¹  Jing fu Guo¹  Chun gang Min¹  Ai min Ren¹  John D Goddard¹  Ji kang Feng¹ 

关键词: Firefly;    Oxyluciferin;    Bioluminescence;    Luciferases;    TDDFT;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

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.

【 授权许可】

Unknown