NMR spectroscopy is used to determine the 3D structure of proteins and nucleic acids in solution. The structures contribute to our understanding of biochemical processes in cells: metabolism, synthesis, signaling, etc. They are also a basic ingredient of computational approaches to drug design which calculate how well specific small compounds bind to target protein or nucleic acid structures. Determining the structure of a single 20 kDa protein can take a man year or more. The main steps are sample preparation, acquisition and analysis of spectra, and structure calculation. Each of these steps involves months of effort. The data analysis phase identifies the resonances of all proton, carbon and nitrogen nuclei by examining several thousand spectral peaks. This analysis is currently done peak by peak using a graphical user interface. We are working on software to automate the analysis so that structures can be calculated in less time and at less expense. The success of our software development effort requires that many NMR labs use our software. This provides direct benefit to those labs and feedback to guide future software development. We have made our software available on PC's using Microsoft Windows where it was formerly only available on Unix workstations. Statistics from our distribution web site indicate that over half of the interested labs take the Windows version. We have also added context sensitive help and numerous analysis features.
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