中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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

文献类型:期刊论文

作者Hong, Jingbo; Jing, Qingqing; Yao, Lishan
刊名JOURNAL OF BIOMOLECULAR NMR
出版日期2013
卷号55期号:1页码:71-78
关键词Amide proton GB3 Chemical shift temperature coefficient Molecular dynamics simulation Hydrogen bond
英文摘要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.
WOS标题词Science & Technology ; Life Sciences & Biomedicine ; Technology
类目[WOS]Biochemistry & Molecular Biology ; Spectroscopy
研究领域[WOS]Biochemistry & Molecular Biology ; Spectroscopy
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记录号WOS:000314050700007
公开日期2015-12-24
源URL[http://ir.qibebt.ac.cn/handle/337004/6024]  
专题青岛生物能源与过程研究所_仿真模拟团队
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.

入库方式: OAI收割

来源:青岛生物能源与过程研究所

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