Nodet Gabrielle, Abergel Daniel, Bodenhausen Geoffrey
Institut de Biologie Structurale Jean-Pierre Ebel (CNRS/CEA/UJF), 41, rue Jules Horowitz, 38027, Grenoble, France.
Chemphyschem. 2008 Mar 14;9(4):625-33. doi: 10.1002/cphc.200700732.
We show that the prediction of (15)N relaxation rates in proteins can be extended to systems with anisotropic global rotational diffusion by using a network of coupled rotators (NCR), starting from a three-dimensional structure. The relaxation rates predicted by this method are confronted in several examples with experiments performed by other groups. The NCR spectral density functions are compared with the results obtained from reduced spectral density mapping. The consequence of the timescales of internal motions on the predicted relaxation rates and the effects of the predicted local anisotropy-present only in the case of anisotropic overall tumbling-on dynamic parameters, are discussed.
我们表明，从三维结构出发，通过使用耦合转子网络（NCR），蛋白质中(15)N弛豫率的预测可以扩展到具有各向异性全局旋转扩散的系统。该方法预测的弛豫率在几个例子中与其他小组进行的实验结果进行了对比。将NCR谱密度函数与通过简化谱密度映射获得的结果进行了比较。讨论了内部运动时间尺度对预测弛豫率的影响，以及预测的局部各向异性（仅在各向异性整体翻滚的情况下存在）对动力学参数的影响。
