Title

Computational investigation into the fluorescence of luciferin analogues

UMMS Affiliation

Program in Bioinformatics and Integrative Biology; Department of Biochemistry and Molecular Pharmacology

Publication Date

2019-01-15

Document Type

Article

Disciplines

Biochemistry, Biophysics, and Structural Biology | Bioinformatics | Chemistry | Computational Biology

Abstract

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.

Keywords

computational, luciferin, photochemistry

DOI of Published Version

10.1002/jcc.25745

Source

J Comput Chem. 2019 Jan 15;40(2):527-531. doi: 10.1002/jcc.25745. Link to article on publisher's site

Journal/Book/Conference Title

Journal of computational chemistry

Related Resources

Link to Article in PubMed

PubMed ID

30548653

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