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

Frans A. A. Mulder; Michael Filatov

doi:10.1039/B811366C

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Chemical Society Reviews

Issue 2, 2010

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

Frans A. A. Mulder and Michael Filatov

Chem. Soc. Rev., 2010, 39, 578-590

DOI: 10.1039/B811366C
Received 29 Jun 2009, First published on the web 04 Nov 2009

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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.

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

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