Comprehensive Solid-State NMR Analysis Reveals the Effects of N-Methylation on the Molecular Dynamics of Glycine

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	Comprehensive Solid-State NMR Analysis Reveals the Effects of N-Methylation on the Molecular Dynamics of Glycine
	Huang, Jing 1,2; Jiang, Limiao 1,2; Ren, Pingping 1,2; Zhang, Limin 1; Tang, Huiru 1
刊名	JOURNAL OF PHYSICAL CHEMISTRY B
	2012-01-12
卷号	116 期号:1 页码:136-146
英文摘要	Molecular dynamics of metabolites are important for their interactions and functions. To understand the structural dependence of molecular dynamics for N-methylated glycines, we comprehensively measured the (13)C and (1)H spin-lattice relaxation times for sarcosine, N,N-dimethylglycine, betaine, and betaine hydrochloride over a temperature range of 178-460 K. We found that the reorientations of methyl groups were observed for all these molecules, whereas reorientations of whole trimethylamine groups were detected in betaines. While similar rotational properties were observed for methyl groups in N,N-dimethylglycine and those in betaine, three methyl groups in betaine hydrochloride had different motional properties (E(a) approximate to 20.5 kJ/mol, tau(0) approximate to 1.85 x 10(-13) s; E(a) approximate to 13.9 kJ/mol, tau(0) approximate to 2.1 x 10(-12) s; E(a) approximate to 15.8 kJ/mol, tau(0) approximate to 1.1 X 10(-12) s). N,N-Dimethylglycine showed a phase transition at 348.5 K with changed relaxation behavior for methyl groups showing distinct E(a) and tau(0) values. The DIPSHIFT experiments showed that CH(3) and CH(2) moieties in these molecules had dipolar-dephasing curves similar to these moieties in alanine and glycine. The activation energies for CH(3) rotations positively correlated with the number of substituted methyl groups. These findings provided useful information for the structural dependence of molecular dynamics for N-methylated glycines and demonstrated solid-state NMR as a useful tool for probing the structure-dynamics relationships.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Physical
研究领域[WOS]	Chemistry
关键词[WOS]	POLYCRYSTALLINE AMINO-ACIDS ; PROTON MAGNETIC-RELAXATION ; SPIN-LATTICE-RELAXATION ; C-13 MAS NMR ; PHASE-TRANSITIONS ; BETAINE HYDROCHLORIDE ; RESONANCE TRANSIENTS ; ORBITAL CALCULATIONS ; QUANTUM ROTATION ; DOMAIN-STRUCTURE
收录类别	SCI
语种	英语
WOS记录号	WOS:000298978100018
公开日期	2015-07-14
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/1669]
专题	武汉物理与数学研究所_磁共振应用研究部
作者单位	1.Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Huang, Jing,Jiang, Limiao,Ren, Pingping,et al. Comprehensive Solid-State NMR Analysis Reveals the Effects of N-Methylation on the Molecular Dynamics of Glycine[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2012,116(1):136-146.
APA	Huang, Jing,Jiang, Limiao,Ren, Pingping,Zhang, Limin,&Tang, Huiru.(2012).Comprehensive Solid-State NMR Analysis Reveals the Effects of N-Methylation on the Molecular Dynamics of Glycine.JOURNAL OF PHYSICAL CHEMISTRY B,116(1),136-146.
MLA	Huang, Jing,et al."Comprehensive Solid-State NMR Analysis Reveals the Effects of N-Methylation on the Molecular Dynamics of Glycine".JOURNAL OF PHYSICAL CHEMISTRY B 116.1(2012):136-146.