Simulating absorption spectra of flavonoids in aqueous solution: A polarizable QM/MM study
Journal article, Peer reviewed
Published version
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https://hdl.handle.net/11250/3015063Utgivelsesdato
2020Metadata
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- Institutt for kjemi [1404]
- Publikasjoner fra CRIStin - NTNU [38688]
Sammendrag
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