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使用分子动力学模拟来解释β-的NMR数据

Daniel Trzesniak1, Alice Glättli, Bernhard Jaun

  • 1Laboratory of Physical Chemistry, Swiss Federal Institute of Technology Zürich, ETH-Hönggerberg, CH-8093 Zürich, Switzerland.

Journal of the American Chemical Society
|October 13, 2005
PubMed
概括

分子动力学 (MD) 模拟提供了与实验核磁共振 (NMR) 数据相容的构造组合. 这种方法解决了蛋白质和结构确定中的不一致性,揭示了微妙的形状差异.

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¹H NMR: Complex Splitting

A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
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NMR Spectroscopy: Spin–Spin Coupling

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