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Deciphering Excited-State Protonation and Tautomeric States of Oxyluciferin through Calculation of Excited-State Equilibrium Constants
Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
2013 (English)Manuscript (preprint) (Other academic)
Abstract [en]

This study investigates the excited-state equilibria of the chemiexcited oxyluciferin light emitter responsible for the emission of light in firefly bioluminescence. To date, there is no consensus regarding which of the possible chemical forms connected by excited-state keto-enol and acid-base equilibrium reactions that is the main contributor to the light emission. Using a hybrid cluster-continuum approach, we perform quantum chemical calculations to obtain the relevant excited-state pKE and pKa values in aqueous solution. As such, we gain insight into the intrinsic tendency of the chemiexcited oxyluciferin light emitter to prefer a particular form.

Place, publisher, year, edition, pages
2013.
National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:liu:diva-103337OAI: oai:DiVA.org:liu-103337DiVA: diva2:688518
Available from: 2014-01-17 Created: 2014-01-17 Last updated: 2014-01-17Bibliographically approved
In thesis
1. Photochemical properties of phytochrome and firefly luciferase chromophores: A theoretical study
Open this publication in new window or tab >>Photochemical properties of phytochrome and firefly luciferase chromophores: A theoretical study
2014 (English)Licentiate thesis, comprehensive summary (Other academic)
Abstract [en]

This licentiate thesis presents computational chemistry studies on photochemical properties of phytochrome and firefly luciferase chromophores.

Phytochromes are bilin-containing proteins that based on the ambient light environment regulate a number of physiological and developmental processes in bacteria, cyanobacteria, fungi and plants. From the viewpoint of computational modeling, however, only a few studies have been devoted to these systems. In this thesis, two systematic studies comparing calculated and experimental UV-vis spectra of bilin chromophores in protein and solution environments are presented. The rst study focuses on how hybrid quantum mechanics/molecular mechanics methods are best applied to calculate absorption spectra of a bacteriophytochrome. The second study, in turn, investigates the performance of a number of quantum chemical methods in calculating absorption and emission spectra of sterically locked bilin chromophores.

Firefly luciferase catalyzes a chemical reaction in which the electronically excited oxyluciferin is formed and subsequently emits light. Depending on the conditions, oxyluciferin can exist in a number of dierent chemical forms. To date, there is no consensus regarding which of these that most signicantly contributes to the light emission. In this thesis, the most probable form of the light emitter is predicted by calculating excited-state pKE and pKa values, in aqueous solution, of the various equilibrium reactions relevant for the oxyluciferin system.

Place, publisher, year, edition, pages
Linköping: Linköping University Electronic Press, 2014. 43 p.
Series
Linköping Studies in Science and Technology. Thesis, ISSN 0280-7971 ; 1640
National Category
Natural Sciences
Identifiers
urn:nbn:se:liu:diva-103338 (URN)10.3384/lic.diva-103338 (DOI)978-91-7519-427-1 (ISBN)
Presentation
2014-02-07, Archimedes, B-huset, Campus Valla, Linköpings universitet, Linköping, 13:15 (English)
Opponent
Supervisors
Available from: 2014-01-17 Created: 2014-01-17 Last updated: 2014-01-22Bibliographically approved

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Falklöf, OlleDurbeej, Bo

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CiteExportLink to record
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