一种用于解释锌蛋白中⁶⁷Zn固态核磁共振数据的量子力学/分子力学方法。

A QM/MM approach to interpreting 67Zn solid-state NMR data in zinc proteins.

作者信息

Lipton Andrew S, Heck Robert W, Staeheli Greg R, Valiev Marat, De Jong Wibe A, Ellis Paul D

机构信息

Biological Sciences Division, Fundamental and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, USA.

出版信息

J Am Chem Soc. 2008 May 14;130(19):6224-30. doi: 10.1021/ja711240t. Epub 2008 Apr 15.

DOI:10.1021/ja711240t

PMID:18410102

Abstract

We present here a (67)Zn solid-state NMR investigation of Zn(2+) substituted rubredoxin. The sample has been prepared as both a dry powder and a frozen solution to determine the effects of static disorder on the NMR line shape. Low-temperature experiments have been performed at multiple fields to determine the relative contributions to the NMR line shape from the electric field gradient and the anisotropic shielding tensors. Finally we present the theoretical interpretation of the experimental results utilizing a combined quantum mechanical molecular mechanics (QM/MM) approach. Theory predicts a sizable contribution from anisotropic shielding as compared with previously examined model systems. This is in good agreement with the experimental data.

摘要

我们在此展示对锌（2+）取代的红氧还蛋白进行的（67）锌固态核磁共振研究。该样品已制备成干粉和冷冻溶液，以确定静态无序对核磁共振谱线形状的影响。已在多个磁场下进行低温实验，以确定电场梯度和各向异性屏蔽张量对核磁共振谱线形状的相对贡献。最后，我们利用量子力学分子力学（QM/MM）组合方法对实验结果进行理论解释。与之前研究的模型系统相比，理论预测各向异性屏蔽有相当大的贡献。这与实验数据高度吻合。