PropertyValue
?: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.
is ?:annotates of
?:creator
?:doi
?:doi
  • 10.3390/molecules25245853
?:journal
  • Molecules
?:license
  • cc-by
?:pdf_json_files
  • document_parses/pdf_json/53bd809e41bb4caa7c9b25b39915bea184443db6.json
?:pmc_json_files
  • document_parses/pmc_json/PMC7764712.xml.json
?:pmcid
?:pmid
?:pmid
  • 33322361.0
?:publication_isRelatedTo_Disease
?:sha_id
?:source
  • Medline; PMC
?:title
  • Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study
?:type
?:year
  • 2020-12-11

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