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	C-13 NMR shielding tensors of carboxyl carbon in amino acids calculated by ONIOM method
	Zheng, AM; Yang, MH; Yue, Y; Ye, CH; Deng, F
刊名	CHEMICAL PHYSICS LETTERS
	2004-11-21
卷号	399期号:1-3页码:172-176
英文摘要	Our-own-N-layered integrated molecular orbital + molecular mechanics (ONIOM) method has been applied to calculate C-13 chemical shift shielding tensor of the carboxyl carbon in three amino acid crystals. The calculated shielding tensors are in good agreement with the experimental values. The root mean square (RMS) has dramatically decreased to 5.9 ppm compared to that (35.5 ppm) previously reported in reference. The present investigation has proved that the surrounding lattice environment plays an important role in the calculation of chemical shift tensors of amino acids. (C) 2004 Elsevier B.V. All rights reserved.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]	Chemistry ; Physics
关键词[WOS]	DIFFRACTION STRUCTURE DETERMINATION ; CHEMICAL-SHIFT TENSORS ; SOLID-STATE ; MOLECULAR STRUCTURE ; O-17 NMR ; CRYSTAL ; COMPONENTS ; PROTEIN
收录类别	SCI
语种	英语
WOS记录号	WOS:000225324400032
公开日期	2015-12-08
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/9005]
专题	武汉物理与数学研究所_2011年以前论文发表（包括2011年）
作者单位	Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Nucl Magnet Resonance & Atom & Mol, Wuhan 430071, Peoples R China
推荐引用方式 GB/T 7714	Zheng, AM,Yang, MH,Yue, Y,et al. C-13 NMR shielding tensors of carboxyl carbon in amino acids calculated by ONIOM method[J]. CHEMICAL PHYSICS LETTERS,2004,399(1-3):172-176.
APA	Zheng, AM,Yang, MH,Yue, Y,Ye, CH,&Deng, F.(2004).C-13 NMR shielding tensors of carboxyl carbon in amino acids calculated by ONIOM method.CHEMICAL PHYSICS LETTERS,399(1-3),172-176.
MLA	Zheng, AM,et al."C-13 NMR shielding tensors of carboxyl carbon in amino acids calculated by ONIOM method".CHEMICAL PHYSICS LETTERS 399.1-3(2004):172-176.

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