: 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.
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.
|Puthenveetil, Robbins; Nguyen, Khiem; Vinogradova, Olga (2017) Nanodiscs and Solution NMR: preparation, application and challenges. Nanotechnol Rev 6:111-126|
|Dashti, Hesam; Westler, William M; Tonelli, Marco et al. (2017) Spin System Modeling of Nuclear Magnetic Resonance Spectra for Applications in Metabolomics and Small Molecule Screening. Anal Chem 89:12201-12208|
|Eghbalnia, Hamid R; Romero, Pedro R; Westler, William M et al. (2017) Increasing rigor in NMR-based metabolomics through validated and open source tools. Curr Opin Biotechnol 43:56-61|
|Markley, John L; Brüschweiler, Rafael; Edison, Arthur S et al. (2017) The future of NMR-based metabolomics. Curr Opin Biotechnol 43:34-40|
|Hoch, Jeffrey C (2017) Beyond Fourier. J Magn Reson 283:117-123|
|Zambrello, Matthew A; Maciejewski, Mark W; Schuyler, Adam D et al. (2017) Robust and transferable quantification of NMR spectral quality using IROC analysis. J Magn Reson 285:37-46|
|Fathi, Fariba; Brun, Antonio; Rott, Katherine H et al. (2017) NMR-Based Identification of Metabolites in Polar and Non-Polar Extracts of Avian Liver. Metabolites 7:|
|Dashti, Hesam; Westler, William M; Markley, John L et al. (2017) Unique identifiers for small molecules enable rigorous labeling of their atoms. Sci Data 4:170073|
|Nguyen, Khiem; Puthenveetil, Robbins; Vinogradova, Olga (2017) Investigation of the adaptor protein PLIC-2 in multiple pathways. Biochem Biophys Rep 9:341-348|