NEW ALGORITHMS FOR NMR STRUCTURE DETERMINATION OF PROTEINS

我们正在开发一种新的用于测定蛋白质结构的方法 通过核磁共振光谱法。 通过使用蛋白质折叠算法 在弗里斯纳实验室开发的，我们希望能够 确定低分辨率结构（3-5A RMS）， 距离约束，这将很容易从初始 一组NMR数据。 这种低分辨率结构将允许新的 实验设计高效，以快速解决 剩余的NOE峰值，从而大大减少了 产生高分辨率结构。 到目前为止，结果相当 令人鼓舞的是，使用肌红蛋白，1-CTF的模拟数据集， 溶菌酶

Wearedevelopingnewalgorithmsfordeterminationofprotein structures via NMR spectroscopy. By using the protein folding algorithms developed in the Friesner laboratory, we expect to be able to determine low resolution structures (3-5A RMS)with a small number of distance constraints, which will be easily obtained from an initial set of NMR data. This low resolution structure will then allow new experiments to be designed efficiently so as to quickly resolve the remaining NOE peaks, thus substantially reducing the time necessary to produce a high resolution structure. Results thus far are quite encouraging, using simulated data sets for myoglobin, 1-CTF, and lysozyme.