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. !

National Institute of Health (NIH)
National Institute of General Medical Sciences (NIGMS)
Biotechnology Resource Grants (P41)
Project #
Application #
Study Section
Special Emphasis Panel (ZRG1)
Project Start
Project End
Budget Start
Budget End
Support Year
Fiscal Year
Total Cost
Indirect Cost
University of Connecticut
United States
Zip Code
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
Markley, John L; Brüschweiler, Rafael; Edison, Arthur S et al. (2017) The future of NMR-based metabolomics. Curr Opin Biotechnol 43:34-40
Maciejewski, Mark W; Schuyler, Adam D; Gryk, Michael R et al. (2017) NMRbox: A Resource for Biomolecular NMR Computation. Biophys J 112:1529-1534
Delaglio, Frank; Walker, Gregory S; Farley, Kathleen A et al. (2017) Non-Uniform Sampling for All: More NMR Spectral Quality, Less Measurement Time. Am Pharm Rev 20:
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

Showing the most recent 10 out of 22 publications