Combining Multinuclear High-Resolution Solid-State MAS NMR and Computational Methods for Resonance Assignment of Glutathione Tripeptide
authors Sardo, M; Siegel, R; Santos, SM; Rocha, J; Gomes, JRB; Mafra, L
nationality International
journal JOURNAL OF PHYSICAL CHEMISTRY A
keywords H-1-H-1 DOUBLE-QUANTUM; CPMAS-NMR; MOLECULAR-STRUCTURE; CRYSTAL-STRUCTURES; CHEMICAL-SHIFTS; AMINO-ACIDS; SPECTROSCOPY; CRYSTALLOGRAPHY; PACKING; N-14
abstract We present a complete set of experimental approaches for the NMR assignment of powdered tripeptide glutathione at natural isotopic abundance, based on J-coupling and dipolar NMR techniques combined with H-1 CRAMPS decoupling. To fully assign the spectra, two-dimensional (2D) high-resolution methods, such as H-1-C-13 INEPT-HSQC/PRESTO heteronuclear correlations (HETCOR) H-1-H-1, double-quantum (DQ), and H-1-N-14 D-HMQC correlation experiments, have been used. To support the interpretation of the experimental data, periodic density functional theory calculations together with the GIPAW approach have been used to calculate the H-1 and C-13 chemical shifts. It is found that the shifts calculated with two popular plane wave codes (CASTEP and Quantum ESPRESSO) are in excellent agreement with the experimental results.
publisher AMER CHEMICAL SOC
issn 1089-5639
year published 2012
volume 116
issue 25
beginning page 6711
ending page 6719
digital object identifier (doi) 10.1021/jp302128r
web of science category Chemistry, Physical; Physics, Atomic, Molecular & Chemical
subject category Chemistry; Physics
unique article identifier WOS:000305769800033

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