Structural biology by NMR: structure, dynamics, and interactions.

Structural biology by NMR: structure, dynamics, and interactions.
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DOI:
10.1371/journal.pcbi.1000168
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发表时间:
2008-09-26
影响因子:
4.3
通讯作者:
Nilges M
Nilges M
中科院分区:
生物学2区
文献类型:
--
作者:
Markwick PR;Malliavin T;Nilges M

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生物大分子的功能由其3D结构和构象动力学决定。这些分子本质上是灵活的系统,在从皮秒到秒的时间尺度上显示出广泛的动力学。核磁共振 (NMR) 光谱已成为研究溶液中蛋白质结构和动力学的首选方法。通常,核磁共振实验对结构特征和动力学都很敏感,因此测量的数据包含这两者的信息。尽管实验方法和计算方法都取得了重大进展,但从实验核磁共振数据获得结构和动力学的一致视图仍然是一个挑战。分子动力学模拟已成为核磁共振数据分析中不可或缺的工具。
The function of bio-macromolecules is determined by both their 3D structure and conformational dynamics. These molecules are inherently flexible systems displaying a broad range of dynamics on time-scales from picoseconds to seconds. Nuclear Magnetic Resonance (NMR) spectroscopy has emerged as the method of choice for studying both protein structure and dynamics in solution. Typically, NMR experiments are sensitive both to structural features and to dynamics, and hence the measured data contain information on both. Despite major progress in both experimental approaches and computational methods, obtaining a consistent view of structure and dynamics from experimental NMR data remains a challenge. Molecular dynamics simulations have emerged as an indispensable tool in the analysis of NMR data.
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