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.
|Titolo:||Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study|
|Data di pubblicazione:||2020|
|Settore Scientifico Disciplinare:||Settore CHIM/02 - Chimica Fisica|
|Parole Chiave:||MD; QM/FQ; QM/MM; UV/Vis; absorption spectrum; flavonoids|
|Digital Object Identifier (DOI):||http://dx.doi.org/10.3390/molecules25245853|
|Appare nelle tipologie:||1.1 Articolo in rivista|