: 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.

Public Health Relevance

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 Bio-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.

Agency
National Institute of Health (NIH)
Institute
National Institute of General Medical Sciences (NIGMS)
Type
Biotechnology Resource Grants (P41)
Project #
1P41GM111135-01A1
Application #
8935143
Study Section
Special Emphasis Panel (ZRG1)
Program Officer
Wehrle, Janna P
Project Start
2015-09-01
Project End
2020-05-31
Budget Start
2015-09-01
Budget End
2016-05-31
Support Year
1
Fiscal Year
2015
Total Cost
Indirect Cost
Name
University of Connecticut
Department
Microbiology/Immun/Virology
Type
Schools of Medicine
DUNS #
022254226
City
Farmington
State
CT
Country
United States
Zip Code
Markley, John L; Brüschweiler, Rafael; Edison, Arthur S et al. (2016) The future of NMR-based metabolomics. Curr Opin Biotechnol 43:34-40
Eghbalnia, Hamid R; Romero, Pedro R; Westler, William M et al. (2016) Increasing rigor in NMR-based metabolomics through validated and open source tools. Curr Opin Biotechnol 43:56-61