Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 122, Issue 20, Pages 5173-5182Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcb.8b00642
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Funding
- ANR BIOLUM project [ANR-16-CE29-0013]
- Swedish Research Council [2016-03398]
- Agence Nationale de la Recherche (ANR) [ANR-16-CE29-0013] Funding Source: Agence Nationale de la Recherche (ANR)
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The bioluminescence emission from fireflies is an astounding tool to mark and view cells. However, the bioluminescent mechanism is not completely deciphered, limiting the comprehension of key processes. We use a theoretical approach to study for the first time the arrival of a dioxygen molecule inside the fireflies protein and one path of the formation of the dioxetanone ring, the high-energy intermediate precursor of the bioluminescence. To describe this reaction step, a joint approach combining classical molecular dynamics (MD) simulations and hybrid quantum mechanics/molecular mechanics (QM/MM) calculations is used. The formation of the dioxetanone ring has been studied for both singlet and triplet states with the help of MS-CASPT2 calculations. We also emphasize the role played by the proteinic environment in the formation of the dioxetanone ring. The results obtained shed some light on an important reaction step and give new insights concerning the bioluminescence in fireflies.
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