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

Abstract : 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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https://hal.archives-ouvertes.fr/hal-03372877
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Submitted on : Monday, October 11, 2021 - 10:59:11 AM
Last modification on : Tuesday, January 4, 2022 - 5:51:26 AM
Long-term archiving on: : Wednesday, January 12, 2022 - 7:15:21 PM

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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, Royal Society of Chemistry, 2021, 23 (19), pp.11224-11232. ⟨10.1039/D0CP06570F⟩. ⟨hal-03372877⟩

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