ArticleMolecules (Basel, Switzerland)2020
Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study.
Article in Molecules (Basel, Switzerland), 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- The UV-Visible Absorption Spectra of Coumarin and Nile Red in Aqueous Solution: A Polarizable QM/MM Study.Molecules (Basel, Switzerland) · 2025Article
- Modeling UV/Vis Absorption Spectra of Food Colorants in Solution: Anthocyanins and Curcumin as Case Studies.Molecules (Basel, Switzerland) · 2024Article
- Docking and Electronic Structure of Rutin, Myricetin, and Baicalein Targeting 3CLpro.International journal of molecular sciences · 2023Article
- Multiple Facets of Modeling Electronic Absorption Spectra of Systems in Solution.ACS physical chemistry Au · 2023Review
- Article
- Review on the QM/MM Methodologies and Their Application to Metalloproteins.Molecules (Basel, Switzerland) · 2022Review
- Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach.Journal of chemical theory and computation · 2022Article
Corrections and comments
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Authors and funding
4 authors.
Funding
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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Registered trials
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