NMR DATA PROCESSING AND MOLECULAR MODELING WORKSTATION

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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.