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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Solid-State Deuterium NMR and Molecular Modeling Studies of Conformational Dynamics in Carbohydrates
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Solid-State Deuterium NMR and Molecular Modeling Studies of Conformational Dynamics in Carbohydrates

机译：固态氘核磁共振和碳水化合物构象动力学的分子模型研究

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摘要

We report a deuterium nuclear magnetic resonance (NMR) investigation of octa-O-decanoylthio-β,β-trehalose (TTH-10) in the solid state. For the interpretation of deuterium NMR line shapes and spin-lattice relaxation rates, a two-site exchange model was invoked. The motional amplitude for the C-D vector in TTH-10 molecule was estimated to 72°, while the relative populations of the two sites were assumed to be temperature dependent. From the longitudinal deuterium relaxation rates, correlation times for the dynamic process were derived. We found these to be approximately 50 ns at 20 ℃ and 30 ns at 90 ℃. In addition to NMR experiments, molecular dynamics (MD) computer simulations of octa-O-acetylthio-β,β-trehalose (TTH-2) and an oxygen analogue, octa-O-acetyl-β,β-trehalose (TH-2), were performed. The analysis of the two torsion angles relevant for the glycosidic linkage indicates that the conformations of the TTH-2 molecule essentially correspond to two states. This observation gives strong support for our assumption about the two-site exchange model used for interpretation of deuterium solid-state experiments.
机译：我们报告了固态八-O-癸酰硫基-β，β-海藻糖（TTH-10）的氘核磁共振（NMR）研究。为了解释氘核磁共振谱线形状和自旋晶格弛豫速率，调用了两个位点的交换模型。 TTH-10分子中C-D载体的运动幅度估计为72°，而两个位点的相对种群被认为是温度依赖性的。从纵向氘弛豫率，得出动力学过程的相关时间。我们发现它们在20℃约为50 ns，在90℃约为30 ns。除了NMR实验，分子动力学（MD）计算机模拟八-O-乙酰硫基-β，β-海藻糖（TTH-2）和氧类似物八-O-乙酰基-β，β-海藻糖（TH-2 ）进行。对与糖苷键相关的两个扭转角的分析表明，TTH-2分子的构象基本上对应于两个状态。这一观察结果为我们关于用于解释氘代固态实验的两点交换模型的假设提供了有力的支持。

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