Annu Rev Phys Chem. 2002;53:349-78. Epub 2001 Oct 4.

Chemical shifts in amino acids, peptides, and proteins: from quantum chemistry to drug design.

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Department of Chemistry and Center for Biophysics and Computational Biology, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, Illinois 61801, USA. eo@chad.scs.uiuc.edu

Abstract

This chapter discusses recent progress in the investigation and use of (13)C, (15)N, and (19)F nuclear magnetic resonance (NMR) chemical shifts and chemical shift tensors in proteins and model systems primarily using quantum chemical (ab initio Hartree-Fock and density functional theory) techniques. Correlations between spectra and structure are made and the techniques applied to other spectroscopic and electrostatic properties as well, including hydrogen bonding, ligand binding to heme proteins, J-couplings, electric field gradients, and atoms-in-molecules theory, together with a brief review of the use of NMR chemical shifts in drug design.

PMID:: 11972012; [PubMed - indexed for MEDLINE]

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