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QM/MM Study of the Formation of the Dioxetanone Ring in Fireflies through a Superoxide Ion
Univ Paris Est, Lab Modelisat & Simulat Multi Echelle, MSME, UMR CNRS 8208,UPEM, 5 Bd Descartes, F-77454 Marne La Vallee, France.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.ORCID iD: 0000-0001-7567-8295
Univ Paris Est, Lab Modelisat & Simulat Multi Echelle, MSME, UMR CNRS 8208,UPEM, 5 Bd Descartes, F-77454 Marne La Vallee, France.
2018 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 122, no 20, p. 5173-5182Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2018. Vol. 122, no 20, p. 5173-5182
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-357566DOI: 10.1021/acs.jpcb.8b00642ISI: 000433403500005PubMedID: 29659277OAI: oai:DiVA.org:uu-357566DiVA, id: diva2:1239739
Funder
Swedish Research Council, 2016-03398Available from: 2018-08-17 Created: 2018-08-17 Last updated: 2018-08-17Bibliographically approved

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