SPARKY NMR SPECTRUM ASSIGNMENT SOFTWARE

Sparky NMR 谱分配软件

• 批准号: 8363604
• 负责人: THOMAS GODDARD
• 金额: $ 0.11万
• 依托单位: UNIVERSITY OF CALIFORNIA, SAN FRANCISCO
• 依托单位国家: 美国
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-07-01 至 2012-06-30
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/8363604
• 关键词: 3-Dimensional; Computer Graphics; Computer software; Databases; Electronic Mail; Funding; Grant; Home environment; Imagery; Informatics; Maintenance; National Center for Research Resources; Nuclear Magnetic Resonance; Principal Investigator; Process; Proteins; Research; Research Infrastructure; Resolution; Resources; San Francisco; Shapes; Solutions; Source; Structure; Techniques; United States National Institutes of Health; Work; base; biocomputing; cost; programs; protein structure

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. Primary support for the subproject and the subproject's principal investigator may have been provided by other sources, including other NIH sources. The Total Cost listed for the subproject likely represents the estimated amount of Center infrastructure utilized by the subproject, not direct funding provided by the NCRR grant to the subproject or subproject staff. 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.

这个子项目是许多利用资源的研究子项目之一 由NIH/NCRR资助的中心拨款提供。子项目的主要支持 而子项目的主要调查员可能是由其他来源提供的， 包括其它NIH来源。 列出的子项目总成本可能 代表子项目使用的中心基础设施的估计数量， 而不是由NCRR赠款提供给子项目或子项目工作人员的直接资金。 我们开发了一个名为Sparky的程序（www.cgl.ucsf.edu/home/sparky） 用于核磁共振（NMR）谱的归属， 广泛使用（全世界有几千个用户）来确定原子 溶液中蛋白质、DNA和RNA的解析结构。 约14 蛋白质数据库中的49，000个结构中， 匪r 该技术的基础是识别数千个光谱 显示分子中原子对之间距离的峰 研究了 这些距离被用来推导出一个一致的三维 分子的形状。 分析的很大一部分涉及识别 光谱峰，也就是说，确定它们与哪些原子相关联 以. 这一过程仍然主要是通过核磁共振进行交互式的 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1990年由Tack Kuntz实验室的Don Kneller开发的 1996年被汤姆·詹姆斯的核磁共振实验室和汤姆·费林的计算机公司接管 加州大学旧金山分校弗朗西斯科的图形实验室。 开发了许多新功能， 该方案在1996 - 2001年期间广泛分发。 从 2001年至2007年，我们提供了电子邮件支持和维护，但 没有为程序添加新功能。 该计划更广泛地 比以往任何时候都使用。