dc.contributor.author | Skoko, Sulejman | |
dc.contributor.author | Ambrosetti, Matteo | |
dc.contributor.author | Giovannini, Tommaso | |
dc.contributor.author | Cappelli, Chiara | |
dc.date.accessioned | 2022-09-01T09:20:49Z | |
dc.date.available | 2022-09-01T09:20:49Z | |
dc.date.created | 2021-01-08T10:15:46Z | |
dc.date.issued | 2020 | |
dc.identifier.citation | Molecules. 2020, 25 (24), 1-15. | en_US |
dc.identifier.issn | 1420-3049 | |
dc.identifier.uri | https://hdl.handle.net/11250/3015063 | |
dc.description.abstract | We present a detailed computational study of the UV/Vis spectra of four relevant flavonoids in aqueous solution, namely luteolin, kaempferol, quercetin, and myricetin. The absorption spectra are simulated by exploiting a fully polarizable quantum mechanical (QM)/molecular mechanics (MM) model, based on the fluctuating charge (FQ) force field. Such a model is coupled with configurational sampling obtained by performing classical molecular dynamics (MD) simulations. The calculated QM/FQ spectra are compared with the experiments. We show that an accurate reproduction of the UV/Vis spectra of the selected flavonoids can be obtained by appropriately taking into account the role of configurational sampling, polarization, and hydrogen bonding interactions | en_US |
dc.language.iso | eng | en_US |
dc.publisher | MDPI | en_US |
dc.rights | Navngivelse 4.0 Internasjonal | * |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/deed.no | * |
dc.title | Simulating absorption spectra of flavonoids in aqueous solution: A polarizable QM/MM study | en_US |
dc.title.alternative | Simulating absorption spectra of flavonoids in aqueous solution: A polarizable QM/MM study | en_US |
dc.type | Journal article | en_US |
dc.type | Peer reviewed | en_US |
dc.description.version | publishedVersion | en_US |
dc.source.pagenumber | 1-15 | en_US |
dc.source.volume | 25 | en_US |
dc.source.journal | Molecules | en_US |
dc.source.issue | 24 | en_US |
dc.identifier.doi | 10.3390/molecules25245853 | |
dc.identifier.cristin | 1867536 | |
dc.relation.project | Norges forskningsråd: 275506 | en_US |
cristin.ispublished | true | |
cristin.fulltext | original | |
cristin.qualitycode | 1 | |