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Updated: Feb 1, 2026

Investigations on the GaIII Complex of EOB-DTPA and Its 68Ga Radiolabeled Analogue
Published on: August 17, 2016
Computational investigation into the fluorescence of luciferin analogues
Thom Vreven1, Stephen C Miller2
1Program in Bioinformatics and Integrative Biology, University of Massachusetts Medical School, Worcester, Massachusetts.
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. © 2018 Wiley Periodicals, Inc.
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