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dc.contributor.authorBirkedal Kristensen, Sebastian
dc.contributor.authorvan Mourik, Tanja
dc.contributor.authorBrunn Pedersen, Tobias
dc.contributor.authorLaurids Sørensen, Jens
dc.contributor.authorMuff, Jens
dc.date.accessioned2020-08-19T16:30:02Z
dc.date.available2020-08-19T16:30:02Z
dc.date.issued2020-08-11
dc.identifier.citationBirkedal Kristensen , S , van Mourik , T , Brunn Pedersen , T , Laurids Sørensen , J & Muff , J 2020 , ' Simulation of electrochemical properties of naturally occurring quinones ' , Scientific Reports , vol. 10 , 13571 . https://doi.org/10.1038/s41598-020-70522-zen
dc.identifier.issn2045-2322
dc.identifier.otherPURE: 269385944
dc.identifier.otherPURE UUID: 1aad1c59-392a-4341-9e4c-cc28c64f98f3
dc.identifier.otherORCID: /0000-0001-7683-3293/work/79226797
dc.identifier.otherScopus: 85089360060
dc.identifier.otherWOS: 000561136100040
dc.identifier.urihttp://hdl.handle.net/10023/20487
dc.descriptionThis study was supported by grants from The Danish Research Council, Technology and Production (grant no. 7017-00167) and the Novo Nordisk Foundation (NNF18OC0034952).en
dc.description.abstractQuinones are produced in organisms and are utilized as electron transfer agents, pigments and in defence mechanisms. Furthermore, naturally occurring quinones can also be cytotoxins with antibacterial properties. These properties can be linked to their redox properties. Recent studies have also shown that quinones can be utilized in flow battery technology, though naturally occurring quinones have not yet been investigated. Here, we have analyzed the properties of 990 different quinones of various biological sources through a computation approach to determine their standard reduction potentials and aqueous solubility. The screening was performed using the PBE functional and the 6-31G** basis set, providing a distribution of reduction potentials of the naturally occurring quinones varying from − 1.4 V to 1.5 V vs. the standard hydrogen electrode. The solvation energy for each quinone, which indicates the solubility in aqueous solution, was calculated at the same level. A large distribution of solubilities was obtained, containing both molecules that show tendencies of good solubilities and molecules that do not. The solubilities are dependent on the nature of the side groups and the size of the molecules. Our study shows that the group containing the quinones of fungal origin, which is also the largest of the groups considered, has the largest antimicrobial and electrochemical potential, when considering the distribution of reduction potentials for the compounds.
dc.language.isoeng
dc.relation.ispartofScientific Reportsen
dc.rightsCopyright © The Author(s) 2020. Open Access. This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.en
dc.subjectQD Chemistryen
dc.subject3rd-DASen
dc.subject.lccQDen
dc.titleSimulation of electrochemical properties of naturally occurring quinonesen
dc.typeJournal articleen
dc.description.versionPublisher PDFen
dc.contributor.institutionUniversity of St Andrews.Centre for Research into Equality, Diversity & Inclusionen
dc.contributor.institutionUniversity of St Andrews.EaSTCHEMen
dc.contributor.institutionUniversity of St Andrews.School of Chemistryen
dc.identifier.doihttps://doi.org/10.1038/s41598-020-70522-z
dc.description.statusPeer revieweden


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