The protein amide H-1(N) chemical shift temperature coefficient reflects thermal expansion of the N-H center dot center dot center dot O=C hydrogen bond

doi:10.1007/s10858-012-9689-3

QIBEBT-IR > 蛋白质设计研究组

	The protein amide H-1(N) chemical shift temperature coefficient reflects thermal expansion of the N-H center dot center dot center dot O=C hydrogen bond
	Hong, Jingbo; Jing, Qingqing; Yao, Lishan
	2013
发表期刊	JOURNAL OF BIOMOLECULAR NMR
卷号	55 期号:1 页码:71-78
摘要	The protein amide H-1(N) chemical shift temperature coefficient can be determined with high accuracy by recording spectra at different temperatures, but the physical mechanism responsible for this temperature dependence is not well understood. In this work, we find that this coefficient strongly correlates with the temperature coefficient of the through-hydrogen-bond coupling, (3h)J(NC'), based on NMR measurements of protein GB3. Parallel tempering molecular dynamics simulation suggests that the hydrogen bond distance variation at different temperatures/replicas is largely responsible for the H-1(N) chemical shift temperature dependence, from which an empirical equation is proposed to predict the hydrogen bond thermal expansion coefficient, revealing responses of individual hydrogen bonds to temperature changes. Different expansion patterns have been observed for various networks formed by beta strands.
文章类型	Article
关键词	Amide Proton Gb3 Chemical Shift Temperature Coefficient Molecular Dynamics Simulation Hydrogen Bond
WOS标题词	Science & Technology ; Life Sciences & Biomedicine ; Technology
DOI	10.1007/s10858-012-9689-3
关键词[WOS]	SCALAR COUPLINGS ; MOLECULAR-DYNAMICS ; NMR ; DEPENDENCE ; C-13(ALPHA) ; SIMULATIONS ; (3H)J(NC') ; PREDICTION ; ALGORITHM ; DATABASE
收录类别	SCI
语种	英语
WOS研究方向	Biochemistry & Molecular Biology ; Spectroscopy
WOS类目	Biochemistry & Molecular Biology ; Spectroscopy
WOS记录号	WOS:000314050700007
引用统计
文献类型	期刊论文
条目标识符	http://ir.qibebt.ac.cn/handle/337004/6024
专题	蛋白质设计研究组
作者单位	Chinese Acad Sci, Lab Biofuels, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao 266061, Peoples R China
推荐引用方式 GB/T 7714	Hong, Jingbo,Jing, Qingqing,Yao, Lishan. The protein amide H-1(N) chemical shift temperature coefficient reflects thermal expansion of the N-H center dot center dot center dot O=C hydrogen bond[J]. JOURNAL OF BIOMOLECULAR NMR,2013,55(1):71-78.
APA	Hong, Jingbo,Jing, Qingqing,&Yao, Lishan.(2013).The protein amide H-1(N) chemical shift temperature coefficient reflects thermal expansion of the N-H center dot center dot center dot O=C hydrogen bond.JOURNAL OF BIOMOLECULAR NMR,55(1),71-78.
MLA	Hong, Jingbo,et al."The protein amide H-1(N) chemical shift temperature coefficient reflects thermal expansion of the N-H center dot center dot center dot O=C hydrogen bond".JOURNAL OF BIOMOLECULAR NMR 55.1(2013):71-78.