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NMR chemical shift data and ab initio shielding calculations: Emerging tools for protein structure determination

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  • F. A A Mulder
  • Michael Filatov, Groningen Biomolecular Sciences and Biotechnology Institute and Zernike Institute for Advanced Materials, University of Groningen, Groningen, Unknown

In this tutorial review, we discuss the utilization of chemical shift information as well as ab initio calculations of nuclear shieldings for protein structure determination. Both the empirical and computational aspects of the chemical shift are reviewed and the role of molecular dynamics and the accuracy of different computational methods are discussed. It is anticipated that incorporating theoretical information on chemical shifts will increase the accuracy of protein structures, in the solid and liquid state alike, and extend the applicability of NMR spectroscopy to ever larger systems.

Original languageEnglish
JournalChemical Society Reviews
Pages (from-to)578-590
Number of pages13
Publication statusPublished - 8 Feb 2010
Externally publishedYes

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