Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study.
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.
Keywords
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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