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Updated: Sep 10, 2025

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
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使用nextPYPYP在现场结构确定形状灵活的目标

Hsuan-Fu Liu1, Ye Zhou2, Qinwen Huang2

  • 1Department of Biochemistry, Duke University School of Medicine, Durham, NC, USA.

Nature protocols
|August 19, 2025
PubMed
概括

nextPYP是一个基于网络的应用程序,简化了单粒子冷电子断层扫描 (SP-CET) 以实现高分辨率的蛋白质结构确定. 该工具简化了复杂的工作流程,将结构确定时间从几个月缩短到几天.

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¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

At room temperature, the chair conformer of cyclohexane undergoes rapid ring flipping between two equivalent chair conformers at a rate of approximately 105 times per second. These two chair conformers are in equilibrium. The rapid ring flipping results in the interconversion of the axial proton to an equatorial proton and an equatorial to the axial proton. Such interconversions are too rapid and cannot be detected on the NMR timescale. Hence, the NMR spectrometer cannot distinguish between the...
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The axial and equatorial protons in cyclohexane can be distinguished by performing a variable-temperature NMR experiment. In this process, except for one proton, the remaining eleven protons are replaced by deuterium. The deuterium substitution avoids the possible peak splitting caused by the spin-spin coupling between the adjacent protons. The remaining proton flips between the axial and equatorial positions.
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