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Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study.
Skoko, Sulejman; Ambrosetti, Matteo; Giovannini, Tommaso; Cappelli, Chiara.
  • Skoko S; Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa, Italy.
  • Ambrosetti M; Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa, Italy.
  • Giovannini T; Department of Chemistry, Norwegian University of Science and Technology (NTNU), 7491 Trondheim, Norway.
  • Cappelli C; Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa, Italy.
Molecules ; 25(24)2020 Dec 11.
Article in English | MEDLINE | ID: covidwho-979528
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.
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Full text: Available Collection: International databases Database: MEDLINE Main subject: Flavonoids / Water Language: English Journal subject: Biology Year: 2020 Document Type: Article Affiliation country: Molecules25245853

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Full text: Available Collection: International databases Database: MEDLINE Main subject: Flavonoids / Water Language: English Journal subject: Biology Year: 2020 Document Type: Article Affiliation country: Molecules25245853