title: Characterization of supramolecular polyphenol-chromium(III) clusters by molecular dynamics simulations.
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.
authors.affiliation: Istituto per i Processi Chimico-Fisici (IPCF-CNR), Area della Ricerca, via G. Moruzzi 1, I-56124 Pisa, Italy.
authors.forename: Simona
authors.initials: S
authors.lastname: Bronco
authors.forename: Chiara
authors.initials: C
authors.lastname: Cappelli
authors.forename: Susanna
authors.initials: S
authors.lastname: Monti
mesh_terms: D002857:Chromium / Q000737:chemistry*; D005419:Flavonoids / Q000737:chemistry*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D015394:Molecular Structure; D010636:Phenols / Q000737:chemistry*; D059808:Polyphenols
chemical_list: D005419:Flavonoids; D010636:Phenols; D059808:Polyphenols; D002857:Chromium