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	The protein amide (1)H(N) chemical shift temperature coefficient reflects thermal expansion of the N-H...O=C hydrogen bond
	Hong, J. ; Jing, Q. ; & Yao, L
刊名	J Biomol NMR
	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
中文摘要	The protein amide 1HN 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, 3hJNC0, 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 1HN 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 b strands.
学科主题	仿真与模拟
收录类别	SCI
语种	英语
公开日期	2014-03-21
内容类型	期刊论文
源URL	[http://ir.qibebt.ac.cn:8080/handle/337004/1629]
专题	青岛生物能源与过程研究所_仿真模拟团队
推荐引用方式 GB/T 7714	Hong, J.,Jing, Q.,& Yao, L. The protein amide (1)H(N) chemical shift temperature coefficient reflects thermal expansion of the N-H...O=C hydrogen bond[J]. J Biomol NMR,2013,55(1):71-78.
APA	Hong, J.,Jing, Q.,&& Yao, L.(2013).The protein amide (1)H(N) chemical shift temperature coefficient reflects thermal expansion of the N-H...O=C hydrogen bond.J Biomol NMR,55(1),71-78.
MLA	Hong, J.,et al."The protein amide (1)H(N) chemical shift temperature coefficient reflects thermal expansion of the N-H...O=C hydrogen bond".J Biomol NMR 55.1(2013):71-78.

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