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Issue 19, 2021
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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

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Abstract

In the realm of biomolecules, peptides can present a large diversity of structures. Our study sheds new light on the structural interplay between a tris-dipicolinate lanthanide probe and a decapeptide SASYKTLPRG. Although a rather trivial, electrostatically driven interaction was expected, the combination of paramagnetic NMR and molecular dynamics simulations reveals a highly dynamic association process and allows for providing extensive insights into the interaction sites and their occupancy. This study highlights the importance of a large conformational sampling to reconcile characteristic time in NMR with molecular dynamics simulations, where sampling in the microsecond range is needed. This study opens the door for a detailed mechanistic elucidation of the early steps of lanthanide complex-peptide or lanthanide complex–protein interaction or self-assembly processes.

Graphical abstract: Capturing the dynamic association between a tris-dipicolinate lanthanide complex and a decapeptide: a combined paramagnetic NMR and molecular dynamics exploration

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Supplementary files

Article information


Submitted
19 Dec 2020
Accepted
13 Mar 2021
First published
15 Mar 2021

Phys. Chem. Chem. Phys., 2021,23, 11224-11232
Article type
Paper

Capturing the dynamic association between a tris-dipicolinate lanthanide complex and a decapeptide: a combined paramagnetic NMR and molecular dynamics exploration

S. Denis-Quanquin, A. Bartocci, F. Szczepaniak, F. Riobé, O. Maury, E. Dumont and N. Giraud, Phys. Chem. Chem. Phys., 2021, 23, 11224 DOI: 10.1039/D0CP06570F

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