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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Temperature-Dependent Solid-State NMR Proton Chemical-Shift Values and Hydrogen Bonding
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Temperature-Dependent Solid-State NMR Proton Chemical-Shift Values and Hydrogen Bonding

机译：温度依赖性固态NMR质子化学换档值和氢键

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摘要

Temperature-dependent NMR experiments are often complicated by rather long magnetic-field equilibration times, for example, occurring upon a change of sample temperature. We demonstrate that the fast temporal stabilization of a magnetic field can be achieved by actively stabilizing the temperature of the magnet bore, which allows quantification of the weak temperature dependence of a proton chemical shift, which can be diagnostic for the presence of hydrogen bonds. Hydrogen bonding plays a central role in molecular recognition events from both fields, chemistry and biology. Their direct detection by standard structure-determination techniques, such as X-ray crystallography or cryo-electron microscopy, remains challenging due to the difficulties of approaching the required resolution, on the order of 1 A. We, herein, explore a spectroscopic approach using solid-state NMR to identify protons engaged in hydrogen bonds and explore the measurement of proton chemical-shift temperature coefficients. Using the examples of a phosphorylated amino acid and the protein ubiquitin, we show that fast magic-angle spinning (MAS) experiments at 100 kHz yield sufficient resolution in proton-detected spectra to quantify the rather small chemical-shift changes upon temperature variations.
机译：与温度相关的核磁共振实验通常因相当长的磁场平衡时间而变得复杂，例如，在样品温度发生变化时。我们证明，磁场的快速时间稳定可以通过积极稳定磁铁孔的温度来实现，这允许量化质子化学位移的弱温度依赖性，这可以诊断氢键的存在。氢键在化学和生物学两个领域的分子识别事件中起着核心作用。通过标准结构测定技术（如X射线晶体学或低温电子显微镜）直接检测它们仍然具有挑战性，因为难以达到所需的分辨率（约1A）。我们在此，探索一种光谱方法，使用固态核磁共振来识别氢键中的质子，并探索质子化学位移温度系数的测量。以磷酸化氨基酸和蛋白质泛素为例，我们表明，100 kHz下的快速魔角旋转（MAS）实验在质子检测光谱中产生了足够的分辨率，可以量化温度变化时相当小的化学位移变化。

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