Driving Biological Projects. DBPs ensure that the TRDs address challenges posed by ongoing, funded research on important biomedical problems. The DBP applications include protein structural biology, NMR relaxation studies of biomolecular dynamics, and NMR metabolomics, including a clinical project. The DBPs present challenges that can be addressed using computation as well as offering opportunities for greater advances enabled through novel software and high-performance computation. While the challenges for clinical metabolomics projects are similar to other metabolomics projects, clinical projects have regulatory burdens associated with protected health information (PHI). Developing a HIPPA-compliant instance of NMRbox presents new challenges, but extends the utility of NMRbox to a new constituency, investigators employing NMR in clinical settings. !
| Dashti, Hesam; Wedell, Jonathan R; Westler, William M et al. (2018) Applications of Parametrized NMR Spin Systems of Small Molecules. Anal Chem 90:10646-10649 |
| Pupier, Marion; Nuzillard, Jean-Marc; Wist, Julien et al. (2018) NMReDATA, a standard to report the NMR assignment and parameters of organic compounds. Magn Reson Chem 56:703-715 |
| Gryk, Michael R; Ludäscher, Bertram (2018) Semantic Mediation to Improve Reproducibility for Biomolecular NMR Analysis. Transform Digit Worlds (2018) 10766:620-625 |
| Maciejewski, Mark W; Schuyler, Adam D; Hoch, Jeffrey C (2018) Practical Nonuniform Sampling and Non-Fourier Spectral Reconstruction for Multidimensional NMR. Methods Mol Biol 1688:341-352 |
| Zambrello, Matthew A; Schuyler, Adam D; Maciejewski, Mark W et al. (2018) Nonuniform sampling in multidimensional NMR for improving spectral sensitivity. Methods 138-139:62-68 |
| Kaplan, Anne R; Brady, Megan R; Maciejewski, Mark W et al. (2017) Nuclear Magnetic Resonance Structures of GCN4p Are Largely Conserved When Ion Pairs Are Disrupted at Acidic pH but Show a Relaxation of the Coiled Coil Superhelix. Biochemistry 56:1604-1619 |
| 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 |
| Hoch, Jeffrey C (2017) Beyond Fourier. J Magn Reson 283:117-123 |
| 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 |
| 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: |
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