WFRF:(Stöchkel K)
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| Fältnamn | Indikatorer | Metadata |
|---|---|---|
| 000 | 06061naa a2201117 4500 | |
| 001 | oai:DiVA.org:kth-198736 | |
| 003 | SwePub | |
| 008 | 161221s2013 | |||||||||||000 ||eng| | |
| 009 | oai:DiVA.org:liu-93969 | |
| 024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-1987362 URI |
| 024 | 7 | a https://doi.org/10.1021/ja311400t2 DOI |
| 024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-939692 URI |
| 040 | a (SwePub)kthd (SwePub)liu | |
| 041 | a engb eng | |
| 042 | 9 SwePub | |
| 072 | 7 | a ref2 swepub-contenttype |
| 072 | 7 | a art2 swepub-publicationtype |
| 100 | 1 | a Støchkel, K.u Aarhus University, Denmark4 aut |
| 245 | 1 0 | a On the influence of water on the electronic structure of firefly oxyluciferin anions from absorption spectroscopy of bare and monohydrated ions in vacuo |
| 264 | c 2013-04-17 | |
| 264 | 1 | b American Chemical Society (ACS),c 2013 |
| 338 | a print2 rdacarrier | |
| 500 | a QC 20161222 | |
| 500 | a Funding Agencies|Lundbeckfonden||Human Frontier Science Project|RGY0081/2011|Kyoto Universitys Hakubi Project||Portuguese Foundation for Science and Technology|PTDC/FIS/103587/2008|Swedish Research Council|621-2010-5014|SERC (Swedish e-Science Research Center)|| | |
| 520 | a A complete understanding of the physics underlying the varied colors of firefly bioluminescence remains elusive because it is difficult to disentangle different enzyme-lumophore interactions. Experiments on isolated ions are useful to establish a proper reference when there are no microenvironmental perturbations. Here, we use action spectroscopy to compare the absorption by the firefly oxyluciferin lumophore isolated in vacuo and complexed with a single water molecule. While the process relevant to bioluminescence within the luciferase cavity is light emission, the absorption data presented here provide a unique insight into how the electronic states of oxyluciferin are altered by microenvironmental perturbations. For the bare ion we observe broad absorption with a maximum at 548 ± 10 nm, and addition of a water molecule is found to blue-shift the absorption by approximately 50 nm (0.23 eV). Test calculations at various levels of theory uniformly predict a blue-shift in absorption caused by a single water molecule, but are only qualitatively in agreement with experiment highlighting limitations in what can be expected from methods commonly used in studies on oxyluciferin. Combined molecular dynamics simulations and time-dependent density functional theory calculations closely reproduce the broad experimental peaks and also indicate that the preferred binding site for the water molecule is the phenolate oxygen of the anion. Predicting the effects of microenvironmental interactions on the electronic structure of the oxyluciferin anion with high accuracy is a nontrivial task for theory, and our experimental results therefore serve as important benchmarks for future calculations. | |
| 650 | 7 | a NATURVETENSKAPx Kemix Teoretisk kemi0 (SwePub)104072 hsv//swe |
| 650 | 7 | a NATURAL SCIENCESx Chemical Sciencesx Theoretical Chemistry0 (SwePub)104072 hsv//eng |
| 653 | a Action spectroscopy | |
| 653 | a Broad absorptions | |
| 653 | a Influence of water | |
| 653 | a Molecular dynamics simulations | |
| 653 | a Non-trivial tasks | |
| 653 | a Phenolate oxygen | |
| 653 | a Time dependent density functional theory | |
| 653 | a Water molecule | |
| 653 | a Density functional theory | |
| 653 | a Electronic structure | |
| 653 | a Experiments | |
| 653 | a Molecular dynamics | |
| 653 | a Molecules | |
| 653 | a Negative ions | |
| 653 | a Phosphorescence | |
| 653 | a Bioluminescence | |
| 653 | a luciferase | |
| 653 | a luciferin | |
| 653 | a oxyluciferin | |
| 653 | a unclassified drug | |
| 653 | a water | |
| 653 | a absorption | |
| 653 | a absorption spectroscopy | |
| 653 | a article | |
| 653 | a binding site | |
| 653 | a calculation | |
| 653 | a complex formation | |
| 653 | a crystal structure | |
| 653 | a dissociation | |
| 653 | a microenvironment | |
| 653 | a qualitative analysis | |
| 653 | a static electricity | |
| 653 | a Animals | |
| 653 | a Anions | |
| 653 | a Color | |
| 653 | a Electrochemistry | |
| 653 | a Enzyme-Linked Immunosorbent Assay | |
| 653 | a Fireflies | |
| 653 | a Indoles | |
| 653 | a Luminescence | |
| 653 | a Mass Spectrometry | |
| 653 | a Models | |
| 653 | a Chemical | |
| 653 | a Models | |
| 653 | a Molecular | |
| 653 | a Molecular Dynamics Simulation | |
| 653 | a Pyrazines | |
| 653 | a Spectrometry | |
| 653 | a Mass | |
| 653 | a Electrospray Ionization | |
| 653 | a Stereoisomerism | |
| 653 | a TECHNOLOGY | |
| 700 | 1 | a Hansen, C. N.u Aarhus University, Denmark4 aut |
| 700 | 1 | a Houmøller, J.u Aarhus University, Denmark4 aut |
| 700 | 1 | a Linares, Mathieuu Linköpings universitet,Beräkningsfysik,Tekniska högskolan4 aut0 (Swepub:liu)matli20 |
| 700 | 1 | a Anggara, K.u Aarhus University, Denmark4 aut |
| 700 | 1 | a Linares, M.4 aut |
| 700 | 1 | a Norman, Patricku Linköpings universitet,Beräkningsfysik,Tekniska högskolan4 aut0 (Swepub:liu)patno81 |
| 700 | 1 | a Nogueira, F.u University of Coimbra, Portugal4 aut |
| 700 | 1 | a Maltsev, O. V.u Technical University of Munich, Germany4 aut |
| 700 | 1 | a Hintermann, L.u Technical University of Munich, Germany4 aut |
| 700 | 1 | a Nielsen, S. B.u Aarhus University, Denmark4 aut |
| 700 | 1 | a Naumov, P.u New York University of Abu Dhabi, U Arab Emirates4 aut |
| 700 | 1 | a Milne, B. F.u University of Coimbra, Portugal4 aut |
| 710 | 2 | a Aarhus University, Denmarkb Beräkningsfysik4 org |
| 773 | 0 | t Journal of the American Chemical Societyd : American Chemical Society (ACS)g 135:17, s. 6485-6493q 135:17<6485-6493x 0002-7863x 1520-5126 |
| 856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-198736 |
| 856 | 4 8 | u https://doi.org/10.1021/ja311400t |
| 856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-93969 |
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- Støchkel, K.
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- Linares, Mathieu
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