NMR chemical shift data and ab initio shielding calculations: emerging tools for protein structure determination
- 4 November 2009
- journal article
- review article
- Published by Royal Society of Chemistry (RSC) in Chemical Society Reviews
- Vol. 39 (2) , 578-590
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.Keywords
This publication has 53 references indexed in Scilit:
- Dependence of Amino Acid Side Chain 13C Shifts on Dihedral Angle: Application to Conformational AnalysisJournal of the American Chemical Society, 2008
- Are Current Molecular Dynamics Force Fields too Helical?Biophysical Journal, 2008
- Consistent blind protein structure generation from NMR chemical shift dataProceedings of the National Academy of Sciences, 2008
- Protein structure determination from NMR chemical shiftsProceedings of the National Academy of Sciences, 2007
- CHEMICALSHIFTS INAMINOACIDS, PEPTIDES,ANDPROTEINS: From Quantum Chemistry to Drug DesignAnnual Review of Physical Chemistry, 2002
- Theories of chemical shift anisotropies in proteins and nucleic acidsProgress in Nuclear Magnetic Resonance Spectroscopy, 1998
- Conventions for the reporting of nuclear magnetic shielding (or shift) tensors suggested by participants in the NATO ARW on NMR shielding constants at the University of Maryland, College Park, July 1992Solid State Nuclear Magnetic Resonance, 1993
- Empirical correlation between protein backbone conformation and C.alpha. and C.beta. 13C nuclear magnetic resonance chemical shiftsJournal of the American Chemical Society, 1991
- Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculationsJournal of the American Chemical Society, 1990
- Diamagnetic susceptibility of a dense electron gasPhysical Review B, 1988