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