Computational investigation into the fluorescence of luciferin analogues
UMass Chan Affiliations
Department of Biochemistry and Molecular PharmacologyProgram in Bioinformatics and Integrative Biology
Document Type
Journal ArticlePublication Date
2019-01-15Keywords
computationalluciferin
photochemistry
Biochemistry, Biophysics, and Structural Biology
Bioinformatics
Chemistry
Computational Biology
Metadata
Show full item recordAbstract
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 of r = 0.98, which we expect to guide and accelerate the further development of luciferin analogues.Source
J Comput Chem. 2019 Jan 15;40(2):527-531. doi: 10.1002/jcc.25745. Link to article on publisher's site
DOI
10.1002/jcc.25745Permanent Link to this Item
http://hdl.handle.net/20.500.14038/25849PubMed ID
30548653Related Resources
ae974a485f413a2113503eed53cd6c53
10.1002/jcc.25745