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Title:
The protein amide (1)H(N) chemical shift temperature coefficient reflects thermal expansion of the N-H...O=C hydrogen bond
Author: Hong, J. ; Jing, Q. ; & Yao, L
Source: J Biomol NMR
Issued Date: 2013
Volume: 55, Issue:1, Pages:71-78
Keyword: Amide proton ; GB3 ; Chemical shift temperature coefficient ; Molecular dynamics simulation ; Hydrogen bond
Subject: 支撑与管理::仿真与模拟
Abstract:  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.
Indexed Type: SCI
Language: 英语
Content Type: 期刊论文
URI: http://ir.qibebt.ac.cn/handle/337004/1629
Appears in Collections:仿真模拟团队_期刊论文

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Recommended Citation:
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.
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