SPARKY NMR SPECTRUM ASSIGNMENT SOFTWARE

Sparky NMR 谱分配软件

• 批准号: 8170531
• 负责人: THOMAS GODDARD
• 金额: $ 0.7万
• 依托单位: UNIVERSITY OF CALIFORNIA, SAN FRANCISCO
• 依托单位国家: 美国
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-07-01 至 2011-06-30
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/8170531
• 关键词: 3-Dimensional; Computer Graphics; Computer Retrieval of Information on Scientific Projects Database; Computer software; Databases; Electronic Mail; Funding; Grant; Home environment; Institution; Maintenance; Nuclear Magnetic Resonance; Process; Proteins; Research; Research Personnel; Resolution; Resources; San Francisco; Shapes; Solutions; Source; Structure; Techniques; United States National Institutes of Health; Work; base; programs; protein structure

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. We have developed a program called Sparky (www.cgl.ucsf.edu/home/sparky) for assignment of nuclear magnetic resonance (NMR) spectra that is widely used (a few thousand users worldwide) to determine atomic resolution structures of proteins, dna and rna in solution. About 14 percent of the 49,000 structures in the Protein Databank were solved by NMR. The basis of the technique is to identify thousands of spectral peaks that reveal distances between pairs of atoms in the molecule being studied. Those distances are used to deduce a consistent 3-dimensional shape of the molecule. A large part of the analysis involves identifying the spectral peaks, that is, determining what atoms they are associated with. This process is still largely done interactively by an NMR spectroscopist. A few programs are used for interactive peak assignment, the most popular being Sparky and NMRView. Sparky was developed in 1990 by Don Kneller working in Tack Kuntz's lab and in 1996 was taken over by Tom James' NMR lab and Tom Ferrin's Computer Graphics Lab at UC San Francisco. Many new features were developed and the program was widely distributed in the period 1996 - 2001. From 2001 to 2007 we have provided email support and maintenance but have not been adding new features to the program. The program is more widely used than ever.

该副本是利用众多研究子项目之一 由NIH/NCRR资助的中心赠款提供的资源。子弹和 调查员（PI）可能已经从其他NIH来源获得了主要资金， 因此可以在其他清晰的条目中代表。列出的机构是 对于中心，这不一定是调查员的机构。 我们已经开发了一个名为Sparky（www.cgl.ucsf.edu/home/sparky）的程序 用于分配核磁共振（NMR）光谱 广泛使用（全球几千用户）来确定原子 溶液中蛋白质，DNA和RNA的分辨率结构。 大约14 在蛋白质数据库中的49,000个结构中，有％通过 NMR。 该技术的基础是识别数千个光谱 揭示分子中的原子对之间距离的峰值 研究。 这些距离用于推断一致的3维 分子的形状。 分析的很大一部分涉及确定 光谱峰，即确定它们关联的原子 和。 NMR仍然在很大程度上进行了交互完成此过程 光谱学家。 一些程序用于交互式峰分配， 最受欢迎的是Sparky和Nmrview。 Sparky是由Don Kneller在Tack Kuntz的实验室工作于1990年开发的 1996年，汤姆·詹姆斯（Tom James）的NMR实验室和汤姆·费林（Tom Ferrin）的计算机接管了 加州大学旧金山分校的图形实验室。 开发了许多新功能， 该计划在1996年至2001年的时期广泛分布。 2001年至2007年，我们提供了电子邮件支持和维护，但 没有在程序中添加新功能。 该程序更广泛 比以往任何时候都使用。