Oenin/Syringic Acid Copigmentation: Insights From a Theoretical Study

  title={Oenin/Syringic Acid Copigmentation: Insights From a Theoretical Study},
  author={Y. Li and Mario Prejan{\`o} and M. Toscano and N. Russo},
  journal={Frontiers in Chemistry},
  • Y. Li, Mario Prejanò, +1 author N. Russo
  • Published 2019
  • Chemistry, Medicine
  • Frontiers in Chemistry
  • On the basis of the dispersion-corrected density functional theory, a computational model is proposed to describe the oenin/syringic acid copigmentation and to explore the non-covalent interaction between the anthocyanin and the copigment in the framework of implicit solvent approach. The predicted binding free energy and visible spectrum shift of this copigmentation complex are in accordance with the experimental observations. The used model provides a good structural description of oenin… CONTINUE READING
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