利用已知结构蛋白质的残余偶极耦合自动归属骨架共振
Automated Assignment of Backbone Resonances Using Residual Dipolar Couplings Acquired from a Protein with Known Structure
摘要：
共振归属是利用核磁共振波谱研究蛋白质结构的关键第一步。开发的分配方法，需要较少的实验数据是可能的大分子结构的先验知识。执行共振分配任务的自动化方法可以显着降低蛋白质结构测定的财务成本和时间要求。这样的方法也可以有益于验证蛋白质的溶液状态结构。在这里，我们提出了一种新的方法来分配问题。我们的方法只使用RDC数据来分配骨干共振。它同时提供阶张量估计和分配。我们的方法比较独立的顺序张量估计，以确定正确的顺序张量时已经发现。我们证明了算法的可行性，使用模拟数据从蛋白质结构域1A1Z。
英文摘要：
Resonance assignment is a critical first step in the investigation of protein structures using NMR spectroscopy. The development of assignment methods that require less experimental data is possible with prior knowledge of the macromolecular structure. Automated methods of performing the task of resonance assignment can significantly reduce the financial cost and time requirement for protein structure determination. Such methods can also be beneficial in validating a protein's solution state structure. Here we present a new approach to the assignment problem. Our approach uses only RDC data to assign backbone resonances. It provides simultaneous order tensor estimation and assignment. Our approach compares independent order tensor estimates to determine when the correct order tensor has been found. We demonstrate the algorithm's viability using simulated data from the protein domain 1A1Z.
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