Molecular Level Characterization of the Structure and Interactions in Peptide‐Functionalized Metal–Organic Frameworks - Archive ouverte HAL
Article Dans Une Revue Chemistry - A European Journal Année : 2016

Molecular Level Characterization of the Structure and Interactions in Peptide‐Functionalized Metal–Organic Frameworks

Tanya Todorova
Xavier Rozanska
Linh Ho
  • Fonction : Auteur
Lyndon Emsley

Résumé

Abstract We use density functional theory, newly parameterized molecular dynamics simulations, and last generation 15 N dynamic nuclear polarization surface enhanced solid‐state NMR spectroscopy (DNP SENS) to understand graft–host interactions and effects imposed by the metal–organic framework (MOF) host on peptide conformations in a peptide‐functionalized MOF. Focusing on two grafts typified by MIL‐68‐proline ( ‐Pro ) and MIL‐68‐glycine‐proline ( ‐Gly‐Pro ), we identified the most likely peptide conformations adopted in the functionalized hybrid frameworks. We found that hydrogen bond interactions between the graft and the surface hydroxyl groups of the MOF are essential in determining the peptides conformation(s). DNP SENS methodology shows unprecedented signal enhancements when applied to these peptide‐functionalized MOFs. The calculated chemical shifts of selected MIL‐68‐NH‐ Pro and MIL‐68‐NH‐ Gly‐Pro conformations are in a good agreement with the experimentally obtained 15 N NMR signals. The study shows that the conformations of peptides when grafted in a MOF host are unlikely to be freely distributed, and conformational selection is directed by strong host–guest interactions.

Domaines

Chimie

Dates et versions

hal-04732878 , version 1 (11-10-2024)

Identifiants

Citer

Tanya Todorova, Xavier Rozanska, Christel Gervais, Alexandre Legrand, Linh Ho, et al.. Molecular Level Characterization of the Structure and Interactions in Peptide‐Functionalized Metal–Organic Frameworks. Chemistry - A European Journal, 2016, 22 (46), pp.16531-16538. ⟨10.1002/chem.201603255⟩. ⟨hal-04732878⟩
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