Rahimi Mehdi, Lee Yeongjoon, Nguyen Huong, Chiu Abigail, Lee Woonghee
Department of Chemistry, University of Colorado Denver, Denver, CO 80204, USA.
Department of Chemistry, University of Colorado Denver, Denver, CO 80204, USA.
J Magn Reson. 2022 Jun;339:107214. doi: 10.1016/j.jmr.2022.107214. Epub 2022 Apr 2.
Proteins are the building blocks of life. The shape of the protein determines its functionality. This understanding of the 3D structure of proteins has applications in study of diseases, medicine, body functions, and other aspects of life. Nuclear magnetic resonance (NMR) has been a powerful tool for researchers to get insight into the metabolome of cells, tissues, biofluids, secretions, and overall etiology of the disease state. Solid-state NMR (ssNMR) spectroscopy is used for samples that have low solubility in common NMR solvents. The use of ssNMR for 3D structure determination of proteins has been on the rise in the recent years especially for such samples. Still, one of the challenges that researchers face in this area is a shortage of easy and user-friendly computational aids. To address this, we are introducing our comprehensive software solution by automating every step of the process and essentially transforming the task into a few clicks of the mouse. The workflow for 3D structure determination has been simplified down to only a few procedures. Starting with selection of an ssNMR spectrum, user can receive its 3D structure along with an abundance of statistical information and validation tools using our software. We have tested this toolset to test the usefulness and user-friendliness with different data sets available on biological magnetic resonance bank (BMRB).
蛋白质是生命的基石。蛋白质的形状决定其功能。对蛋白质三维结构的这种理解在疾病研究、医学、身体功能及生活的其他方面都有应用。核磁共振（NMR）一直是研究人员洞察细胞、组织、生物流体、分泌物及疾病状态总体病因代谢组的有力工具。固态核磁共振（ssNMR）光谱用于在普通NMR溶剂中溶解度低的样品。近年来，将ssNMR用于蛋白质三维结构测定的情况日益增多，尤其是对于此类样品。然而，研究人员在该领域面临的挑战之一是缺乏简单易用的计算辅助工具。为解决这一问题，我们推出了全面的软件解决方案，通过自动化流程的每一步，实际上将任务简化为只需点击几下鼠标。蛋白质三维结构测定的工作流程已简化为仅几个步骤。从选择一个ssNMR光谱开始，用户使用我们的软件就能获得其三维结构以及大量统计信息和验证工具。我们已测试了这个工具集，以检验其对生物磁共振数据库（BMRB）上不同数据集的实用性和用户友好性。
