Overall. 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 support continued operation of a Center for NMR Data Processing and Analysis that will simplify dissemination, support, and use of a broad range of widely-used NMR data processing and analysis software packages. Central components of the project include the use of virtualization technology to provide a ?zero configuration? software environment that requires no configuration on the part of users. It will run on almost any computer platform and simplify both dissemination and maintenance. An archive will ensure software 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, and will develop tools for interoperation among software packages. In addition to a single, unified downloadable package, the platform will be made available for remote access, as a Platform as a Service (PaaS). By facilitating the deployment, utilization, interoperation, and persistence of advanced software for biomolecular NMR, the 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. !
Overall. NMR spectroscopy has important biomedical applications in structural biology, metabolomics, diagnostics, and drug discovery. The burden of managing the complex computing environment required by NMR impacts both developers and end-users, and slows the adoption of emerging methods. The proposed Center for Biomolecular NMR Data Processing and Analysis will develop robust methods to facilitate discovery, dissemination, management, training, and support for the diverse software needed for biomolecular NMR, to enable the application of NMR to more challenging biomolecular systems, and provide software persistence that is essential for reproducible research.
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