在使用溶液和固态NMR光谱探测的含有氨酸和甘氨酸的二中溶解和结合
Manasi P Bhate1, Jaie C Woodard, Manish A Mehta
1Department of Chemistry and Biochemistry, Oberlin College, Oberlin, Ohio 44074, USA.
Journal of the American Chemical Society
|June 23, 2009
概括
核磁共振 (NMR) 的化学变化揭示了的结构和溶解. 将固态和溶液态NMR与量子计算进行比较有助于了解溶解时的构造和键变化.
科学领域:
- 生物物理化学 生物物理化学
- 结构生物学 结构生物学
- 化学物理 化学物理
背景情况:
- 核磁共振 (NMR) 化学转移对二次结构,二面角和键敏感.
- 了解构造,结和溶解之间的相互作用对于解释NMR数据至关重要.
研究的目的:
- 调查结构和环境对模型二的NMR化学转移的贡献.
- 为了将形状和结合的变化与观察到的晶体和溶盐状态之间的化学转移差异相关联.
主要方法:
- 使用溶液和固态碳-13 ((13) C) 和-15 ((15) N) 的NMR光谱学.
- 发表的晶体结构被用来绘制固态中的结合模式.
- 最初的量子化学计算确定了低能变态和它们的化学转移到化状态.
主要成果:
- 固态 (13) C 和 (15) N 神奇角度旋转的NMR数据与已知的晶体结构相关.
- 来自量子计算的博尔兹曼平均化学转移与实验中的溶解状态转移进行了比较.
- 结晶和溶盐状态之间的化学转移的差异被成功地与形态和键变化联系起来.
结论:
- 核磁共振化学转移为二次结构和溶解环境提供了宝贵的见解.
- 该研究成功地隔离了影响模型二化物的化学转移的结构和环境因素.
- 在溶解时观察到的化学转移变化归因于形状和结模式的变化.
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