Ab initio study of (13)C(alpha) chemical shift anisotropy tensors in peptides

Journal of the American Chemical Society
Jeff BirnA Ramamoorthy

Abstract

This study reports magnitudes and the orientation of the (13)C(alpha) chemical shift anisotropy (CSA) tensors of peptides obtained using quantum chemical calculations. The dependency of the CSA tensor parameters on the energy optimization of hydrogen atom positions and hydrogen bonding effects and the use of zwitterionic peptides in the calculations are examined. Our results indicate that the energy optimization of the hydrogen atom positions in crystal structures is necessary to obtain accurate CSA tensors. The inclusion of intermolecular effects such as hydrogen bonding in the calculations provided better agreement between the calculated and experimental values; however, the use of zwitterionic peptides in calculations, with or without the inclusion of hydrogen bonding, did not improve the results. In addition, our calculated values are in good agreement with tensor values obtained from solid-state NMR experiments on glycine-containing tripeptides. In the case of peptides containing an aromatic residue, calculations on an isolated peptide yielded more accurate isotropic shift values than the calculations on extended structures of the peptide. The calculations also suggested that the presence of an aromatic ring in the extende...Continue Reading

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Citations

Aug 26, 2011·Journal of Biomolecular NMR·Sishi Tang, David A Case
May 25, 2012·The Journal of Physical Chemistry. B·Manoj Kumar PandeyAyyalusamy Ramamoorthy
Oct 5, 2011·Proceedings of the National Academy of Sciences of the United States of America·Benjamin J WylieChad M Rienstra
Nov 18, 2009·Journal of Biomolecular Structure & Dynamics·S Begam Elavarasi, Kavita Dorai
Feb 13, 2008·The Journal of Chemical Physics·Benjamin J Wylie, Chad M Rienstra
Oct 9, 2012·The Journal of Chemical Physics·Guangjin HouTatyana Polenova
May 15, 2007·Chemistry : a European Journal·Jan Sehnert, Jürgen Senker
Feb 6, 2010·Organic & Biomolecular Chemistry·José Luis BarnetoJuan Carlos Palacios
Jul 25, 2013·The Journal of Physical Chemistry. a·Abil E Aliev, Denis Courtier-Murias
Oct 11, 2013·The Journal of Physical Chemistry. B·Manoj Kumar PandeyAyyalusamy Ramamoorthy
Jan 14, 2012·The Journal of Physical Chemistry. B·Tomasz PawlakMarek J Potrzebowski
Mar 25, 2014·The Journal of Physical Chemistry. a·Benjamin D Altheimer, Manish A Mehta
Feb 8, 2007·Journal of the American Chemical Society·Eszter CzinkiWesley D Allen
Jan 24, 2008·The Journal of Physical Chemistry. B·Sebastian OlejniczakMarek J Potrzebowski
Jul 17, 2010·Progress in Nuclear Magnetic Resonance Spectroscopy·Hazime SaitôAyyalusamy Ramamoorthy

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