Center for Biomolecular NMR Data Processing and Analysis

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DESCRIPTION (provided by the applicant): Computation plays a critical role in biomolecular applications of nuclear magnetic resonance spectroscopy (NMR), such as structural biology, metabolic studies, disease diagnosis, and drug discovery. Powerful software packages from a variety of sources facilitate computation in bio NMR, but challenges include the difficulty of disseminating and maintaining a diverse set of software for a diverse set of computer platforms, communication between software packages, and the lack of persistence of software. The aim of this proposal is to establish a national Center for NMR Data Processing and Analysis that will simplify discovery, dissemination, support, and use of a broad range of widely-used NMR software, develop tools for data capture, abstraction, interoperation and workflow management, and provide novel analysis tools, all with the goal of enhancing reproducibility of bio-NMR studies. An archive of the software platform will ensure persistence that is essential for reproducible research. The Center will establish a publically accessible website for discovery, evaluation, and access to a diverse set of NMR software. In addition to a single, unified downloadable package, all the resources will be made available as a cloud-based platform. Three technology research and development components encompass the computing platform, data, and analytic resources for bio-NMR to be developed by the proposed Center. By facilitating the deployment, utilization, interoperation, and persistence of advanced software for biomolecular NMR, the proposed resource will advance the application of biomolecular NMR for a wide range of challenging applications in biomedicine, and help ensure the reproducibility of bio-NMR studies. An extensive array of collaborations will provide specific challenges as exemplars of biomedical applications of NMR and drive the technology development.