Theoretical tuning of the firefly bioluminescence spectra by the modification of oxyluciferin

被引：23

作者：

Cheng, Yuan-Yuan ^{[1
]}

Zhu, Jia ^{[1
]}

Liu, Ya-Jun ^{[1
]}

机构：

[1] Beijing Normal Univ, Coll Chem, Minist Educ, Key Lab Theoret & Computat Photochem, Beijing 100875, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2014年 / 591卷

基金：

中国国家自然科学基金;

关键词：

DENSITY-FUNCTIONAL THEORY; TRANSFER EXCITED-STATES; LUCIFERASE MUTANTS; LIGHT-EMISSION; FLUORESCENT PROTEINS; ANALOGS BEARING; MECHANISM; RED; REPORTER; EXPRESSION;

D O I：

10.1016/j.cplett.2013.11.023

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Extending the firefly bioluminescence is of practical significance for the improved visualization of living cells and the development of a multicolor reporter. Tuning the color of bioluminescence in fireflies mainly involves the modification of luciferase and luciferin. In this Letter, we theoretically studied the emission spectra of 9 firefly oxyluciferin analogs in the gas phase and in solutions. Three density functionals, including B3LYP, CAM-B3LYP and M06-2X, were employed to theoretically predict the efficiently luminescent analogs. The reliable functionals for calculating the targeted systems were suggested. The luminescence efficiency, solvent effects, and substituent effects are discussed based on the calculated results. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：156 / 160

页数：5

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