NMR DATA PROCESSING AND MOLECULAR MODELING WORKSTATION

NMR 数据处理和分子建模工作站

• 批准号: 3507804
• 负责人: DENNIS R HARE
• 金额: $ 40.17万
• 依托单位: INFINITY SYSTEMS DESIGN, INC.
• 依托单位国家: 美国
• 财政年份: 1985
• 资助国家: 美国
• 起止时间: 1985-06-15 至 1988-06-30
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/3507804
• 关键词: chemical models; chemical structure; computer graphics /printing; computer simulation; computers; mathematical model; nuclear magnetic resonance spectroscopy

The advent of new techniques and modern equipment for nuclear magnetic resonance research makes NMR the method of choice for studying the structure and dynamics of biological molecules in solution. Modern NMR experiments yield a staggering amount of structural information, which makes it an attractive technique but also leads to problems in processing the experimental data. Since modern NMR spectrometers are very expensive (ca $0.6 million), whereas processing and manipulation of the data requires only a relatively inexpensive computer, we have developed preliminary software for an NMR processing and molecular modeling workstation that can perform data processing, analysis and plotting, leaving the NMR spectrometer free to acquire more data. The preliminary software is written for the DEC VAX, which is widely in use in research facilities. In addition to NMR processing software, we have partially written a prototype distance geometry program that allows users to calculate molecular structures, and display graphic output of these structures, from distance and angle information present in the NMR data. During Phase II we propose to complete this software and apply it to experimental data obtained through research collaborations. During this interactive stage of development the software will be modified to better suit the needs of the experimental spectroscopist. Phase II also involves scaling up the software to make use of array processor and real-time graphics display hardware to enable the study of larger and more interesting biomolecules.

核磁新技术和现代设备的出现 共振研究使 NMR 成为研究物质的首选方法 溶液中生物分子的结构和动力学。 现代核磁共振 实验产生了大量的结构信息， 使其成为一项有吸引力的技术，但也导致了加工过程中的问题 实验数据。 由于现代核磁共振波谱仪非常昂贵 （约 60 万美元），而数据的处理和操作需要 只是相对便宜的计算机，我们已经开发了初步 用于 NMR 处理和分子建模工作站的软件，可以 进行数据处理、分析和绘图，留下 NMR 光谱仪免费获取更多数据。 初步软件是为广泛使用的DEC VAX编写的 在研究设施中。 除了 NMR 处理软件外，我们还有 部分编写了一个原型距离几何程序，允许用户 计算分子结构，并显示这些的图形输出 结构，来自 NMR 数据中存在的距离和角度信息。 在第二阶段，我们建议完成该软件并将其应用于 通过研究合作获得的实验数据。 在此期间 交互开发阶段软件将被修改以更好 满足实验光谱学家的需要。 第二阶段还涉及 扩展软件以利用阵列处理器和实时 图形显示硬件使研究范围更大、更多 有趣的生物分子。