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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