Capturing The Dynamic Association Between A Tris-Dipicolinate Lanthanide Complex And A Decapeptide: A Combined Paramagnetic NMR And Molecular Dynamics Exploration. - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Physical Chemistry Chemical Physics Année : 2021

Capturing The Dynamic Association Between A Tris-Dipicolinate Lanthanide Complex And A Decapeptide: A Combined Paramagnetic NMR And Molecular Dynamics Exploration.

Résumé

In the realm of biomolecules, peptides can present a manifold of structures. Our study sheds new light on the highly dynamic structural interplay between a tris-dipicolinate lanthanide probe and a test decapeptide SASYKTLPRG. Whereas a rather monotous, electrostatically-driven association may have been expected, the combination of paramagnetic NMR and molecular dynamics simulations extensively captures interaction sites and their occupancy. This study reveals the importance of a large conformational sampling to reconcilate characteristic time in NMR with molecular dynamics simulations, where sampling at the microsecond range is needed. This study opens the door for a detailed mechanistic elucidation of the early steps of lanthanide complexe-peptide or lanthanide complexe-protein interaction or self-assembly processes.

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Chimie
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Dates et versions

hal-03372877 , version 1 (11-10-2021)

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Sandrine Denis-Quanquin, Alessio Bartocci, Florence Szczepaniak, Francois Riobé, Olivier Maury, et al.. Capturing The Dynamic Association Between A Tris-Dipicolinate Lanthanide Complex And A Decapeptide: A Combined Paramagnetic NMR And Molecular Dynamics Exploration.. Physical Chemistry Chemical Physics, 2021, 23 (19), pp.11224-11232. ⟨10.1039/D0CP06570F⟩. ⟨hal-03372877⟩
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