Jump to main content
Jump to site search

Issue 2, 2010
Previous Article Next Article

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

Author affiliations

Abstract

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.

Graphical abstract: NMR chemical shift data and ab initio shielding calculations: emerging tools for protein structure determination

Back to tab navigation

Publication details

The article was received on 29 Jun 2009 and first published on 04 Nov 2009


Article type: Tutorial Review
DOI: 10.1039/B811366C
Citation: Chem. Soc. Rev., 2010,39, 578-590
  •   Request permissions

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

    F. A. A. Mulder and M. Filatov, Chem. Soc. Rev., 2010, 39, 578
    DOI: 10.1039/B811366C

Search articles by author

Spotlight

Advertisements