NMR DATA PROCESSING AND MOLECULAR MODELING WORKSTATION

核磁新技术和现代设备的出现 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 实验产生了数量惊人的结构信息，这些信息 这使它成为一种有吸引力的技术，但也导致了处理过程中的问题 实验数据。由于现代核磁共振波谱仪非常昂贵 (60万加元)，而数据的处理和操纵需要 只有一台相对便宜的计算机，我们已经开发了初步的 用于核磁共振处理和分子建模工作站的软件，其可以 执行数据处理、分析和绘图，将核磁共振 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 在研究机构里。除了核磁共振处理软件，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，并显示这些分子结构的图形输出 结构，根据核磁共振数据中存在的距离和角度信息。 在第二阶段，我们计划完成此软件并将其应用于 通过研究合作获得的实验数据。在此期间 交互开发阶段将对软件进行修改，使之更好 适合实验光谱学家的需要。第二阶段还包括 扩展软件以利用阵列处理器和实时 使图形显示硬件的研究更大、更多 有趣的生物分子。

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.