Driving Biological Projects. A diverse set of driving biological projects (DBPs) provides a concrete set of requirements for software, including composite workflows to be simplified, accelerated, or made more reproducible. An initial set of DBPs was chosen that represent common bio-NMR applications, including studies of biomolecular structure in solution and in the solid state, biomolecular dynamics, and small-molecule metabolites. Factors used in selecting DBPs include clear computational challenges that are addressed by the Technology Research and Development (TRD) components of the proposed Center, substantial prior results on an important biomedical problem, and a clear commitment on the part of the collaborators to continue a sustained attack on the problem using the resources of the Center. The broad aim of the DBPs is to focus TRD activities on specific challenges encountered in the DBPs, and to engage the collaborators in testing and refining the technologies emanating from the proposed Center. Engagement with the DBPs begins with an initial list of requirements, and continues with interative feedback during development cycles.
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 |
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 |
Puthenveetil, Robbins; Nguyen, Khiem; Vinogradova, Olga (2017) Nanodiscs and Solution NMR: preparation, application and challenges. Nanotechnol Rev 6:111-126 |
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 |
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