COMPUTER-ASSISTED NMR RESONANCE ASSIGNMENTS

NUCLEAR MAGNETIC RESONANCE (NMR) AND X-RAY DIFFRACTION ARE THE ONLY METHODS FOR DETERMINING THE STRUCTURE OF BIOLOGICALLY IMPORTANT MOLECULES; ONLY NMR HAS THE CAPABILITY OF DETERMINING MOLECULAR STRUCTURE AND DYNAMICS IN SOLUTION. THE STRUCTURAL INFORMATION CONTAINED IN NMR SPECTRA IS, HOWEVER, USELESS IF THE INDIVIDUAL RESONANCES HAVE NOT BEEN ASSIGNED TO CORRESPONDING ATOMS IN THE MOLECULE. OBTAINING RESONANCE ASSIGNMENTS FOR MOST MACROMOLECULES REQUIRES THAT A SKILLED RESEARCHER SPEND INAPPROPRIATELY LARGE AMOUNTS OF TIME PERFORMING SIMPLE AND TEDIOUS TASKS. THIS PROJECT WILL DEVELOP A SOFTWARE PACKAGE THAT WILL ASSIST (PHASE I) AND AUTOMATE (PHASE II) RESONANCE ASSIGNMENTS, REDUCING THE TIME THAT RESEARCHERS SPEND PERFORMING TRIVIAL TASKS. THE ENORMOUS BOOKKEEPING TASKS INVOLVED-THOUSANDS OF CROSS-PEAKS PER SPECTRUM, WITH MANY SPECTRA REQUIRED-WILL BE PERFORMED BY THE COMPUTER, ELIMINATING THE POSSIBILITY OF TRANSCRIPTIONAL ERRORS. THE PROGRAM WILL INTERACT WITH HARE RESEARCH, INC.'S, EXISTING PROGRAMS, FTNMR (FOR DATA PROCESSING) AND DSPACE (FOR STRUCTURE DETERMINATION). THE THREE PROGRAMS TOGETHER WILL PROVIDE AN INTELLIGENT ELECTRONIC WORKBENCH CAPABLE OF ANALYZING AND DISPLAYING A VAST AMOUNT OF NMR DATA AND THE STRUCTURAL IMPLICATIONS OF THE NMR DATA DURING EVERY STAGE OF THE ASSIGNMENT PROCESS.