| 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 | |
| 2013 | |
| 发表期刊 | J Biomol NMR
 |
| 卷号 | 55期号:1页码:71-78 |
| 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. |
| 关键词 | Amide Proton Gb3 Chemical Shift Temperature Coefficient Molecular Dynamics Simulation Hydrogen Bond |
| 学科领域 | 仿真与模拟 |
| 收录类别 | SCI |
| 语种 | 英语 |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.qibebt.ac.cn/handle/337004/1629 |
| 专题 | 蛋白质设计研究组 |
| 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. |
| 条目包含的文件 | 下载所有文件 | |||||
| 文件名称/大小 | 文献类型 | 版本类型 | 开放类型 | 使用许可 | ||
| The protein amide 1H（405KB） | 开放获取 | CC BY-NC-SA | 浏览 下载 | |||
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。
修改评论