UBCM · Understanding the Bioluminescence and Chemiluminescence Mechanisms: the Luciferin-Luciferase Complex and Luminol
FP7 — People (Marie Curie Actions)
- Duration
- 2010-10-01 → 2012-09-30
- EU contribution
- €172,829
- Participants
- 1
- Scheme
- MC-IEF
Lines connect the coordinator with its partners.
Results in brief
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.
Data: CORDIS, © European Union
Project objective
As complex processes that they are, the knowledge about the chemiluminescence and bioluminescence phenomena is still being built up. Although much progress was done during the past decades, many mysteries remain unsolved. The mechanism of the complete luciferin-luciferase complex of the firefly is to date not understood in all its details, particularly, the light emitting species is still not conclusively determined. The chemiluminescence mechanism of the luminol molecule is unknown. The aim of this proposal is to apply the unique QM(SA-CASSCF/MS-CASPT2)/MM methodology as recently implemented in the MOLCAS program to understand these processes. Initially, the study of the luciferin-luciferase bioluminescence will be carried out to characterise the mechanism of this process. In a subsequent step the chemical origin of the multicolour bioluminescence will be analysed by applying the QM/MM approach to the wild-type and different mutant luciferin-luciferases. The chemiluminescence mechanism of luminol will be studied after that, by using the multiconfigurational methodology. The results will allow to establish the molecular basis of these processes and characterise them with accuracy, and will be a great impact for accurate studies of photochemical and biochemical processes of biological interest, also contributing to the future development of energy saving technologies and novel analysis processed as in medical applications. By means of the proposed project, the fellow will reach a great expertise in the field of Theoretical and Computational Photochemistry by strengthening his skills in the use of the CASSCF/CASPT2 methodology, acquiring much more experience with the employment of the QM/MM approach, and learning about the MOLCAS source code. The fellowship will allow the applicant to develop a promising scientific career to the European level.
Original text from CORDIS.
Participants
- UPPSALA UNIVERSITET · UppsalaCoordinatorSweden
Links
Data: CORDIS, © European Union