Zhang Yong, Mukherjee Sujoy, Oldfield Eric
Departments of Chemistry and Biophysics, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, Illinois 61801, USA.
J Am Chem Soc. 2005 Mar 2;127(8):2370-1. doi: 10.1021/ja040242p.
We have used quantum chemical methods to predict 67Zn NMR chemical shifts as well as quadrupole coupling constants (CQ) in a series of biomimetic and inorganic zinc complexes. The 67Zn chemical shifts are predicted with an R2 = 0.975, corresponding to a 24.3 ppm or 6.7% error over the entire 365 ppm 67Zn chemical shift range. The 67Zn CQ values are predicted with an R2 = 0.991, corresponding to a 1.17 MHz or 3.0% error over the entire 38.75 MHz range. The 67Zn NMR shifts in a series of complexes containing N,O ligands are, in general, highly correlated with the number of oxygen ligands. The ability to compute 67Zn NMR shifts as well as CQ values opens up the possibility of using both of these properties in structure determination or refinement in proteins.
我们已使用量子化学方法预测了一系列仿生和无机锌配合物中的(^{67}Zn)核磁共振化学位移以及四极耦合常数（(C_Q)）。预测的(^{67}Zn)化学位移的(R^2 = 0.975)，在整个(365 ppm)的(^{67}Zn)化学位移范围内，对应误差为(24.3 ppm)或(6.7%)。预测的(^{67}Zn)(C_Q)值的(R^2 = 0.991)，在整个(38.75 MHz)范围内，对应误差为(1.17 MHz)或(3.0%)。一般来说，一系列含(N)、(O)配体的配合物中的(^{67}Zn)核磁共振位移与氧配体的数量高度相关。计算(^{67}Zn)核磁共振位移以及(C_Q)值的能力为在蛋白质结构测定或精修中利用这两种性质开辟了可能性。
