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Final Report Summary - UBCM (Understanding the Bioluminescence and Chemiluminescence Mechanisms: the Luciferin-Luciferase Complex and Luminol)

The UBCM project has been aiming at the understanding of the chemiluminescence and bioluminescence phenomena by means of using computational techniques, mainly highly accurate quantum-chemical methodologies (QM), such as CASSCF/CASPT2, and hybrid procedures combining QM and molecular mechanics (MM) methods. Two molecular systems have been the main target of the research: the luciferin-luciferase complex and the luminol molecule. Whereas the former is responsible for the bioluminescence of the firefly insects, the latter is one of the most efficient chemiluminescent molecules, with large quantum yields for the process of lightemission. Simplified models and related systems have also employed in some cases to understand certain aspects of the mechanisms involved in the production of light: 1,2-dioxetane, 1,2- dioxetanone, 2-acetamido-3-methylpyrazine and coelenteramide. The first two molecules are small models of the luciferin molecule and the other systems are involved in an analogous bioluminescent process to the one taking place in the luciferin-luciferase system, although in this case, the phenomenon occurs in some marine biorganisms, such as the hydromedusa Aequorea and the hydroid Obelia.

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