DATA ANALYSIS SOFTWARE TO DETERMINE PROTEIN STRUCTURES BY NMR

通过 NMR 确定蛋白质结构的数据分析软件

• 批准号: 6456706
• 负责人: THOMAS GODDARD
• 金额: $ 27.32万
• 依托单位: UNIVERSITY OF CALIFORNIA, SAN FRANCISCO
• 依托单位国家: 美国
• 财政年份: 2001
• 资助国家: 美国
• 起止时间: 2001-07-01 至 2003-08-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/6456706
• 关键词: AIDS; animal tissue; bacteria; biomedical resource; enzymes; immunology; infection; inflammation; lymphatic system; virus

NMR spectroscopy is used to determine the 3D structure of proteins and nucleic acids in solution. The structures contribute to our understanding of biochemical processes in cells: metabolism, synthesis, signaling, etc. They are also a basic ingredient of computational approaches to drug design which calculate how well specific small compounds bind to target protein or nucleic acid structures. Determining the structure of a single 20 kDa protein can take a man year or more. The main steps are sample preparation, acquisition and analysis of spectra, and structure calculation. Each of these steps involves months of effort. The data analysis phase identifies the resonances of all proton, carbon and nitrogen nuclei by examining several thousand spectral peaks. This analysis is currently done peak by peak using a graphical user interface. We are working on software to automate the analysis so that structures can be calculated in less time and at less expense. The success of our software development effort requires that many NMR labs use our software. This provides direct benefit to those labs and feedback to guide future software development. We have made our software available on PC's using Microsoft Windows where it was formerly only available on Unix workstations. Statistics from our distribution web site indicate that over half of the interested labs take the Windows version. We have also added context sensitive help and numerous analysis features.

NMR光谱法用于确定蛋白质的3D结构 和溶液中的核酸。 结构有助于我们 了解细胞中的生化过程：代谢， 合成，信号等。它们也是 计算药物设计的计算方法，该方法计算 特定的小化合物与靶蛋白或核酸结合 结构。 确定单个20 kDa蛋白的结构可以 花一年或更长时间。 主要步骤是样本准备， 光谱的采集和分析以及结构计算。 每个 这些步骤涉及几个月的努力。 数据分析阶段 通过确定所有质子，碳和氮核的共振 检查几千个光谱峰。 该分析目前是 使用图形用户界面通过峰值完成峰值。 我们正在研究 可以自动进行分析的软件，以便可以计算结构 在更少的时间和费用下。 我们软件的成功 开发工作要求许多NMR实验室使用我们的软件。 这 为这些实验室提供直接利益和反馈以指导未来 软件开发。 我们已经在PC上提供了我们的软件 使用Microsoft Windows以前仅在Unix上可用 工作站。 来自分销网站的统计数据表明 超过一半的有兴趣的实验室使用Windows版本。 我们有 还增加了上下文敏感的帮助和众多分析功能。