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Nature Research, Nature Methods, 9(6), p. 625-626, 2009

DOI: 10.1038/nmeth0909-625

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CASD-NMR: critical assessment of automated structure determination by NMR

Journal article published in 2009 by Antonio Rosato, Anurag Bagaria, David Baker, Benjamin Bardiaux, Andrea Cavalli, Jurgen F. Doreleijers, Andrea Giachetti, Paul Guerry, Peter Güntert, Torsten Herrmann, Yuanpeng J. Huang, Hendrik R. A. Jonker, Binchen Mao, Therese E. Malliavin, Gaetano T. Montelione and other authors.
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This paper is available in a repository.

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Abstract

NMR spectroscopy is currently the only technique for determining the solution structure of biological macromolecules. - doi:10.1038/nmeth0909-625 This typically requires both the assignment of resonances and a labor-intensive analysis of multidimensional nuclear Overhauser effect spectroscopy (NOESY) spectra, in which peaks are matched to assigned resonances. Software tools that fully automate the NOESY assignment and the structure calculation steps have the potential to boost the efficiency, reproducibility and reliability of NMR structures.