NMR DATA PROCESSING AND MOLECULAR MODELING WORKSTATION

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, THE IBM PC/AT AND 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 UNIVERSITY OF WASHINGTON. OUR PHASE II PROPOSAL WILL BE FOR CONTINUED SOFTWARE DEVELOPMENT, RESEARCH COLLABORATION, AND SCALING UP TO FASTER HARDWARE