Computational investigation into the fluorescence of luciferin analogues.
Computational investigation into the fluorescence of luciferin analogues.
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荧光素类似物荧光的计算研究。
DOI：
10.1002/jcc.25745
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发表时间：
2019
影响因子：
3
通讯作者：
Miller,StephenC
中科院分区：
文献类型：
--
作者：
Vreven,Thom;Miller,StephenC
在特定波长下显示生物发光的荧光素类似物可以拓宽成像和生物测定的范围，但需要设计和合成许多新的类似物可能是耗时的。利用先前合成和表征的氨基荧光素类似物的集合，我们证明了计算TD-DFT方法可以准确地再现并进一步解释实验测量的荧光波长。最佳计算方法与实验结果的相关系数r = 0.98，我们希望这能指导和加速对乙酰氨基酚类似物的进一步开发。© 2018威利期刊股份有限公司
Luciferin analogues that display bioluminescence at specific wavelengths can broaden the scope of imaging and biological assays, but the need to design and synthesize many new analogues can be time‐consuming. Employing a collection of previously synthesized and characterized aminoluciferin analogues, we demonstrate that computational TD‐DFT methods can accurately reproduce and further explain the experimentally measured fluorescence wavelengths. The best computational approach yields a correlation with experiment ofr= 0.98, which we expect to guide and accelerate the further development of luciferin analogues. © 2018 Wiley Periodicals, Inc.