NMR DATA PROCESSING AND MOLECULAR MODELING WORKSTATION

核磁共振新技术和现代设备的出现 共振（NMR）研究使NMR成为研究 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， 使得该技术非常有吸引力，但是导致处理 数据 由于NMR光谱仪非常昂贵（约。50万美元）， 而数据的处理仅需要相对便宜的 计算机，我们建议开发NMR数据处理软件， 分子建模工作站，这将使核磁共振光谱仪， 全职用于实验数据的采集。 该工作站将基于两台廉价计算机：1）IBM PC AT和2）DEC MicroVAX。 这些计算机都提供了一个高 速度成本比，两者都是通用计算机， 专业处理以及日常文字处理和图形。 在 除了核磁共振数据的有效处理，我们建议开发 帮助用户获得分子结构的软件， 根据距离和角度信息的结构的图形输出 在NMR数据中。 我们的第一阶段提案包括在这些廉价的 计算机和应用实验数据与合作 华盛顿大学的布莱恩·里德教授。 我们的第二阶段提案 将继续进行软件开发，研究合作， 扩展到更快的硬件，以分析更大（更有趣）的 生物分子

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.