...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >An ab initio quantum chemical investigation of Ca-43 NMR interaction parameters for the Ca2+ sites in organic complexes and in metalloproteins
【24h】

An ab initio quantum chemical investigation of Ca-43 NMR interaction parameters for the Ca2+ sites in organic complexes and in metalloproteins

机译：从头进行量子化学研究Ca-43 NMR相互作用参数中有机配合物和金属蛋白中Ca2 +的位点

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

We have carried out an extensive ab initio quantum chemical (QC) Ca-43 NMR study on a series of Ca-O organic compounds and three different Ca-bound proteins and found that the HF/6-31G* level of function can reliably predict Ca-43 NMR interaction parameters (delta(iso) and chi(q)), especially for organic solids. This QC study finds correlations between Ca-O bond environment (mean distance and coordination number) and delta(iso)(Ca-43). Although relatively small values of chi(q)(Ca-43) are found for Ca-O organic compounds with a coordination number between 6 and 10, the QC shows that chi(q)(Ca-43) is sensitive to the Ca-O coordination geometry of the Ca2+ sites in metalloproteins-a potentially important observation. An application of such ab initio QC Ca-43 NMR studies is in characterizing the Ca-O bonding environment around target Ca2+ sites. As an example, we propose a new potential analytical approach using the absolute Ca-43 chemical shielding constant to investigate the hydration shell of Ca2+ in a dilute CaCl2 aqueous solution. Furthermore, by adopting a NMR methodology similar to that reported in Wong et al. Chem. Phys. Lett. 2006, 427, 201, natural abundance Ca-43 MAS NMR spectra of Ca(L-glutamate)(2)center dot 4H(2)O were recorded, and delta(iso)(Ca-43) and the quadrupolar parameter (P-q) were estimated to be 6.6 ppm and 0.8 MHz, respectively.
机译：我们对一系列Ca-O有机化合物和三种不同的Ca结合蛋白进行了广泛的从头算化学（QC）Ca-43 NMR研究，发现HF / 6-31G *的功能水平可以可靠地预测Ca-43 NMR相互作用参数（δ（iso）和chi（q）），特别是对于有机固体。这项QC研究发现了Ca-O键环境（平均距离和配位数）与δ（iso）（Ca-43）之间的相关性。尽管发现配位数在6至10之间的Ca-O有机化合物的chi（q）（Ca-43）值相对较小，但QC表明chi（q）（Ca-43）对Ca-q敏感。金属蛋白中Ca2 +位点的O配位几何-一个潜在的重要观察结果。这种从头开始的QC Ca-43 NMR研究的应用是表征目标Ca2 +位点附近的Ca-O键合环境。例如，我们提出了一种使用绝对Ca-43化学屏蔽常数的新的潜在分析方法，以研究稀CaCl2水溶液中Ca2 +的水合壳。此外，通过采用类似于Wong等人报道的NMR方法。化学物理来吧2006，427，201，记录Ca（L-谷氨酸）（2）中心点4H（2）O的自然丰度Ca-43 MAS NMR光谱，δ（iso）（Ca-43）和四极参数（Pq ）分别估计为6.6 ppm和0.8 MHz。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号