Method development for simultaneous automatic assignment and structure determination in protein NMR

蛋白质 NMR 是研究蛋白质结构、动力学和相互作用的强大工具 原子分辨率。但目前获取NMR费时费力 蛋白质的共振分配和 NMR 结构。在这里我们将利用最近的 欧几里得距离几何的进展开发了一种同时计算的方法 仅使用 NOESY 光谱确定共振分配和蛋白质结构。 我们有两个目标： 1. 使用基于以下内容的合成数据进行方法开发和验证 已知的蛋白质结构； 2 使用实验 NMR 的方法开发和验证 数据。

Protein NMR is a powerful tool for studying protein structure, dynamics and interactions at atomic resolution. However, currently it is time-consuming and laborious to obtain NMR resonance assignment and the NMR structure of a protein. Here we will leverage recent advances in Euclidean distance geometry to develop a method for simultaneous determination of resonance assignment and protein structure using only the NOESY spectra. We have two aims: 1. Method development and validation using synthetic data based on known protein structure; 2 Method development and validation using experimental NMR data.