NMR DATA PROCESSING AND MOLECULAR MODELING WORKSTATION

NMR 数据处理和分子建模工作站

• 批准号: 3497604
• 负责人: DENNIS R HARE
• 金额: $ 5万
• 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 1985-12-14
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/3497604
• 关键词: chemical models; chemical structure; computer graphics /printing; computers; nuclear magnetic resonance spectroscopy

The advent of new techniques and modern equipment for nuclear magnetic resonance (NMR) research makes NMR the method of choice for studying the structure and dynamics of biological molecules in solution. Modern NMR experiments can yield a staggering amount of structural information, which makes the technique very attractive but leads to problems processing the data. Since NMR spectrometers are very expensive (ca. $0.5 million), whereas the processing of the data requires only a relatively inexpensive computer, we propose to develop software for an NMR data processing and molecular modeling workstation which will allow the NMR spectrometer to be used full-time for acquisition of experimental data. This workstation will be based on two inexpensive computers; 1) the IBM PC AT and 2) the DEC MicroVAX. These computers both offer a high speed-to-cost ratio and both are general-purpose computers capable of specialized processing as well as routine word processing and graphics. In addition to efficient processing of NMR data, we propose to develop software which will aid the user in obtaining molecular structures and graphic output of the structures from the distance and angle information present in NMR data. Our Phase I proposal includes software development on these inexpensive computers and application to experimental data in collaboration with Professor Brian Reid at the Univ. of Washington. Our Phase II proposal will be for continued software development, research collaboration, and scaling up to faster hardware for analysis of larger (and more interesting) biomolecules.

核磁新技术和现代设备的出现 核磁共振研究使核磁共振成为研究核磁共振的首选方法 溶液中生物分子的结构和动力学。现代核磁共振 实验可以产生惊人数量的结构信息，这 使该技术非常有吸引力，但会导致在处理 数据。由于核磁共振光谱仪非常昂贵(约50万美元)， 而数据的处理只需要相对便宜的 在计算机上，我们建议开发用于核磁共振数据处理和 分子模拟工作站，它将允许核磁共振波谱仪 专职采集实验数据。 该工作站将基于两台廉价的计算机：1)IBM PC AT和2)DEC MicroVAX。这两台计算机都有很高的性能 速度成本比和两者都是通用计算机，能够 专业处理以及常规文字处理和图形处理。在……里面 除了有效处理核磁共振数据外，我们还建议开发 将帮助用户获得分子结构和 基于距离和角度信息的结构图形输出 存在于核磁共振数据中。 我们的第一阶段提案包括在这些不昂贵的平台上进行软件开发 计算机及其在实验数据中的应用 大学的布莱恩·里德教授。华盛顿的。我们的第二阶段计划 将用于持续的软件开发、研究协作和 向上扩展到速度更快的硬件，以分析更大(更有趣)的数据 生物分子。