Characterization of supramolecular polyphenol-chromium(III) clusters by molecular dynamics simulations

J Phys Chem B. 2006 Jul 6;110(26):13227-34. doi: 10.1021/jp061776a.

Abstract

The binding of Cr(III) with (2R,3S,4R)-(+)-3,3',4,4',7-flavanpentol in aqueous solution is investigated by atomistic molecular dynamics simulations concentrating the analysis of the sampled data on the polyphenol ability to chelate metal ions and to form large noncovalently bonded molecular and supramolecular architectures.

MeSH terms

  • Chromium / chemistry*
  • Flavonoids / chemistry*
  • Hydrogen Bonding
  • Models, Molecular
  • Molecular Structure
  • Phenols / chemistry*
  • Polyphenols

Substances

  • Flavonoids
  • Phenols
  • Polyphenols
  • Chromium