ACQUISITION OF VAX 11/780 COMPUTER

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Funds are requested for the purchase of a VAX 11/780 computer to be used by faculty in the departments of chemistry and biochemistry. The major computing needs are as follows. The first is the enhancement of the data acquisition and processing capabilities of our Nicolet 360 MHz NMR. The 360 NMR is currently heavily taxed since there are a number of major users. Since NMR spectroscopy is the single most important structural tool of many research programs in this department, any enhancements of capabilities in this area will be of direct benefit. The instrument currently cannot simultaneously acquire and process data; thus, an inordinate amount of time involves data processing. Our current system of hard disk storage is inadequate and greatly limits the performance of 2D NMR experiments. Interfacing the 360 to the VAX and using software developed by Dr. George Levy at Syracuse University should alleviate most of these current time limitations. The second need is the enhancement of research by organic faculty. The studies of Drs. Liotta, Padwa, Goldsmith and Liebeskind are only a small portion of the research currently being investigated by respective groups. They are involved in various aspects of molecular modeling using both molecular orbital and molecular mechanics methodology. Typical studies involve questions of molecular conformations, transition state modeling, reaction regioselectivity and reaction stereoselectivity. One of the common features of each of these studies is they permit access to data which is both reliable and also not easily obtained experimentally. The other common feature of these studies is that they all require large amounts of CPU time. At present, performing studies of this type on the University Computer System is tedious. A VAX 11780 system could solve this problem and thus greatly enhance research. The third need is the real-time data acquisition requirements of Dr. Warner in the analytical group. Dr. Warner has a number of rapid scanning spectrometers that are primarily limited by data acquisition and processing time. For example, his video fluorometer is capable of acquiring 4096 data points of fluorescence intensity as a function of multiple excitation and emission wavelengths in less than one second. Such instrumentation provides tremendous potential for chemical kinetics and analytical studies if the acquisition and processing times could be improved. The areas of research presented in this proposal are diverse and all will be enhanced through the purchase of the VAX computer system.