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Related Experiment Video

Updated: Feb 7, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Oenin and Quercetin Copigmentation: Highlights From Density Functional Theory.

Yunkui Li^1,2, Mario Prejanò², Marirosa Toscano²

¹College of Enology, Northwest A&F University, Yangling, China.

Frontiers in Chemistry

|July 14, 2018

Summary

Anthocyanin copigmentation enhances food color. Density functional theory models can accurately predict copigment ability, improving efficiency and reducing costs for selecting effective copigments.

Keywords:

anthocyanin copigment copigmentation density functional theory hydrogen bonding oenin quercetin red wine

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Area of Science:

Food Chemistry
Computational Chemistry
Molecular Spectroscopy

Background:

Anthocyanin copigmentation is crucial for improving the color quality and stability of red wines and other food products.
Traditional experimental screening for effective copigments is costly and inefficient.

Purpose of the Study:

To demonstrate the utility of a theoretical model based on density functional theory (DFT) for predicting copigmentation ability.
To provide an accurate and rapid method for selecting optimal copigments.

Main Methods:

Utilized density functional theory (DFT) calculations within an implicit solvent framework.
Investigated the copigmentation interaction between oenin (an anthocyanin) and quercetin (a copigment).

Main Results:

The theoretical model accurately predicted the copigmentation ability of quercetin.
Identified intermolecular hydrogen bonds as key contributors to the stabilization of the oenin-quercetin copigmentation complex.
Dispersion interactions were found to have a minor influence on the complex's structure, energies, and spectral properties.

Conclusions:

DFT-based theoretical modeling offers an efficient and accurate approach for predicting copigment performance.
Understanding the role of intermolecular forces, like hydrogen bonding, is vital for optimizing anthocyanin-based color stabilization systems.