Article Dans Une Revue Physical Chemistry Chemical Physics Année : 2025

Molecular dynamics as an efficient process to predict 15 N chemical shift anisotropy at very high NMR magnetic fields

Résumé

Accurate determination of site-specific CSA and S 2 by combining molecular dynamics and NMR spin relaxation at one magnetic field only.

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Dates et versions

hal-04882570 , version 1 (13-01-2025)

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Maggy Hologne, Po-Chia Chen, François-Xavier Cantrelle, Olivier Walker. Molecular dynamics as an efficient process to predict 15 N chemical shift anisotropy at very high NMR magnetic fields. Physical Chemistry Chemical Physics, 2025, ⟨10.1039/D4CP03821E⟩. ⟨hal-04882570⟩
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