Publications

Dashti, H., Westler, W.M., Tonelli, M., Wedell, J.R., Markley, J.L., & Eghbalnia, H.R. (2017) Spin System Modeling of Nuclear Magnetic Resonance Spectra for Applications in Metabolomics and Small Molecule Screening. Analytical Chemistry 89, 12201-12208 doi: 10.1021/acs.analchem.7b02884

Dashti, H., Westler, W.M., Markley, J.L., & Eghbalnia, H.R. (2017) Unique identifiers for small molecules enable rigorous labeling of their atoms. Scientific Data 4. doi: 10.1038/sdata.2017.73

Gryk, M.R. & Ludäscher, B. (2017) Workflows and Provenance: Toward Information Science Solutions for the Natural Sciences. Library Trends, 65, 555-562. doi: 10.1353/lib.2017.0018

Maciejewski, M.W., Schuyler, A.D., Gryk, M.R., Moraru, I.I., Romero, P.R., Ulrich, E.L., Eghbalnia, H.R., Livny, M., Delaglio, F., & Hoch, J.C. (2017) NMRbox: A Resource for Biomolecular NMR Computation. Biophysical Journal, 112, 1529-1534. doi: http://dx.doi.org/10.1016/j.bpj.2017.03.011

Fenwick M, Hoch JC, Ulrich E, Gryk MR. (2015) CONNJUR R: an annotation strategy for fostering reproducibility in bio-NMR-protein spectral assignment. J Biomol NMR. 63, 141-50. doi: 10.1007/s10858-015-9964-1