Best Robert B, Clarke Jane, Karplus Martin
MRC Centre for Protein Engineering, Department of Chemistry, Lensfield Road, Cambridge, CB2 1EW, UK.
J Am Chem Soc. 2004 Jun 30;126(25):7734-5. doi: 10.1021/ja049078w.
Previous work by Wand et al. (Nature 2001, 411, 501-504) showed that the NMR order parameters characterizing the amplitude of motion of protein side chains seemed to form a multimodal distribution. At the time, no detailed explanation of this at the molecular level was offered, yet three "classes" of motion were inferred. We have analyzed a larger published data set and found that, although the distribution is multimodal, the evidence for three classes is weak. More significantly, we have been able to provide a simple physical explanation for the distributions based on the results of molecular dynamics simulations. This result will aid in the interpretation of data from NMR dynamics experiments.
万德等人此前的研究工作（《自然》，2001年，第411卷，501 - 504页）表明，用于表征蛋白质侧链运动幅度的核磁共振序参数似乎形成了多峰分布。当时，并未从分子层面给出对此现象的详细解释，但推断出了三种“运动类别”。我们分析了一个更大的已发表数据集，发现尽管该分布是多峰的，但支持三种类别的证据并不充分。更重要的是，基于分子动力学模拟结果，我们能够为这些分布提供一个简单的物理解释。这一结果将有助于解释核磁共振动力学实验的数据。
