_tcm18-11400.gif )
The home of high impact reviews from across the chemical sciences.
Subscribers
Non-subscribers
- Purchase article PDF [£30 + taxes]
- Purchase article PDF member offer [£5 + taxes]
Free access
Tutorial Review
Chem. Soc. Rev., 2010, 39, 578 - 590, DOI: 10.1039/b811366c
NMR chemical shift data and ab initio shielding calculations: emerging tools for protein structure determination
Frans A. A. Mulder and Michael Filatov
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.
RSS feed