The conformation of a family of α1 and α2 polyglycine- containing organo-polyoxometalates was determined via a mixed experimental/molecular dynamics approach. The flexible peptide arm folds around the metal oxide surface in a rigid arrangement in low to average polarity solvents. The topology of the hybrid is the main factor that determines which oxos from the metal-oxide surface accept an H-bond from the closest amino-acid. The rest of the peptide follows in a zipper mechanism that establishes a H-bond network which locks the system. The covalent constraint leads to a new type of H-bond where two consecutive amino-acids clamp down terminal oxo ligands.
Elucidation of the Conformation of Polyglycine Organo-Polyoxotungstates: Evidence for Zipper Folding / Vilona, Debora; Lachkar, David; Dumont, Elise*; Lelli, Moreno; Lacôte, Emmanuel. - In: CHEMISTRY-A EUROPEAN JOURNAL. - ISSN 0947-6539. - STAMPA. - 23:(2017), pp. 13323-13327. [10.1002/chem.201703509]
Elucidation of the Conformation of Polyglycine Organo-Polyoxotungstates: Evidence for Zipper Folding
Lelli, Moreno
Writing – Review & Editing
;
2017
Abstract
The conformation of a family of α1 and α2 polyglycine- containing organo-polyoxometalates was determined via a mixed experimental/molecular dynamics approach. The flexible peptide arm folds around the metal oxide surface in a rigid arrangement in low to average polarity solvents. The topology of the hybrid is the main factor that determines which oxos from the metal-oxide surface accept an H-bond from the closest amino-acid. The rest of the peptide follows in a zipper mechanism that establishes a H-bond network which locks the system. The covalent constraint leads to a new type of H-bond where two consecutive amino-acids clamp down terminal oxo ligands.File | Dimensione | Formato | |
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