Computational investigation into the fluorescence of luciferin analogues
Program in Bioinformatics and Integrative Biology; Department of Biochemistry and Molecular Pharmacology
Biochemistry, Biophysics, and Structural Biology | Bioinformatics | Chemistry | Computational Biology
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.
computational, luciferin, photochemistry
DOI of Published Version
J Comput Chem. 2019 Jan 15;40(2):527-531. doi: 10.1002/jcc.25745. Link to article on publisher's site
Journal of computational chemistry
Vreven, Thom and Miller, Stephen C., "Computational investigation into the fluorescence of luciferin analogues" (2019). Program in Bioinformatics and Integrative Biology Publications and Presentations. 141.