The structure, dynamics and ligand binding specificity of proteins and nucleic acids are properties that are key to an understanding of the mechanisms of human disease. Furthermore, the optimal design of molecules that can intervene therapeutically in disease processes relies on these same properties. NMR spectroscopy is one of the most versatile techniques to get this information. The very versatility of NMR, however, leads to a multitude of data sets, each of which potentially contributes to the solution of a complex computational problem. Extracting the information generated by modern NMR techniques is largely facilitated with computer software that can manipulate, analyze and visually present the data sets in a correlated manner. For the past 10 years, one of the primary software tools used by macromolecular-NMR scientists has been NMRView. The developer of NMRView is now an independent research scientist and this grant will provide the funding to maintain and further develop NMRView. One of the primary goals during this granting period will be to refactor the code to make it more maintainable, understandable and stable and to release the code as open source. As each section of code is refactored, a comprehensive testing and benchmarking framework will be developed to test that section of code. Similarly the core API and scripting interface for each module will be documented allowing end-users to more easily develop their own extensions of NMRView. Tutorials, based on real-world data sets, will be developed to aid in the learning of both NMRView and modern NMR techniques. Existing modules will be optimized and new modules developed for addressing state-of-the-art techniques in NMR. An example of this will be the optimization of automated assignment routines to facilitate their use in both conventional NMR research and high throughput structural biology initiatives. During this process, state-of-the-art computational techniques will be used to provide both a more advanced visualization interface and to improve the scalability of NMRView. ? ?
