Computational investigation into the fluorescence of luciferin analogues

Authors:
Publisher website
Google Scholar
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.
Funding Information
  • National Institute of Biomedical Imaging and Bioengineering (R01EB013270)
  • National Institutes of Health (R01EB013270)

This publication has 35 references indexed in Scilit: