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Calibration of Ring-current Effects in Proteins and Nucleic Acids

Overview
Journal J Biomol NMR
Publisher Springer
Specialties Molecular Biology
Nuclear Medicine
Date 1995 Dec 1
PMID 8563464
Citations 46
Authors
D A Case
Affiliations
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Abstract

Density functional chemical shielding calculations are reported for methane molecules placed in a variety of positions near aromatic rings of the type found in proteins and nucleic acids. The results are compared to empirical formulas that relate these intermolecular shielding effects to magnetic anisotropy ('ring-current') effects and to electrostatic polarization of the C-H bonds. Good agreement is found between the empirical formulas and the quantum chemistry results, allowing a reassessment of the ring-current intensity factors for aromatic amino acids and nucleic acid bases. Electrostatic interactions contribute significantly to the computed chemical shift dispersion. Prospects for using this information in the analysis of chemical shifts in proteins and nucleic acids are discussed.

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