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- W4229903039 abstract "<div><div><div><div><p>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 processses.</p></div></div></div></div>" @default.
- W4229903039 created "2022-05-11" @default.
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- W4229903039 date "2020-11-30" @default.
- W4229903039 modified "2023-10-16" @default.
- W4229903039 title "Capturing The Dynamic Association Between A Tris-Dipicolinate Lanthanide Complex And A Decapeptide: A Combined Paramagnetic NMR And Molecular Dynamics Exploration." @default.
- W4229903039 doi "https://doi.org/10.26434/chemrxiv.13297694" @default.
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