期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 116, 期 25, 页码 6711-6719出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp302128r
关键词
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资金
- FCT
- QREN
- COMPETE
- EU [SFRH/BPD/65978/2009, SFRH/EPD/44355/2008, SFRH/BPD/64752/2009]
- RD [PTDC/QUI-QUI/100998/2008]
- [PEst-C/CTM/LA0011/2011]
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.
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