Charge-transfer transitions in the vacuum-ultraviolet of protein circular dichroism spectra

The Journal of Physical Chemistry. B
Benjamin M BulhellerJonathan D Hirst

Abstract

Circular dichroism (CD) is widely used in the structural characterization and secondary structure determination of proteins. The vacuum UV region (below 190 nm), where charge-transfer transitions have an influence on the CD spectra, can be accessed using synchrotron radiation circular dichroism (SRCD) spectroscopy. Recently, charge-transfer transitions in a conformationally diverse set of dipeptides have been characterized ab initio using complete active space self-consistent field calculations, and the relevant charge distributions have been parametrized for use in the matrix method for calculations of protein CD. Here, we present calculations of the vacuum UV CD spectra of 71 proteins, for which experimental SRCD spectra and X-ray crystal structures are available. The theoretical spectra are calculated considering charge-transfer and side chain transitions. This significantly improves the agreement with experiment, raising the Spearman correlation coefficient between the calculated and the experimental intensity at 175 nm from 0.12 to 0.79. The influence of the conformation on charge-transfer transitions is analyzed in detail, showing that the n --> pi* charge-transfer transitions are most important in alpha-helical proteins,...Continue Reading

References

Feb 11, 1992·Analytical Biochemistry·A ToumadjeW C Johnson
Jun 5, 1988·Journal of Molecular Biology·D J Barlow, J M Thornton
Dec 1, 1968·The Journal of Chemical Physics·R W Woody
Jan 1, 1969·The Journal of Physical Chemistry·P M BayleyJ A Schellman
Aug 15, 1997·Structure·C A OrengoJ M Thornton
Dec 11, 1999·Nucleic Acids Research·H M BermanP E Bourne
Jan 23, 2003·Protein Science : a Publication of the Protein Society·Narasimha Sreerama, Robert W Woody
Jan 31, 2003·Faraday Discussions·Jonathan D HirstAlexey V Onufriev
Apr 29, 2004·Journal of Biochemistry·Koichi MatsuoKunihiko Gekko
Aug 25, 2004·Biochemistry·David M Rogers, Jonathan D Hirst
Sep 21, 2006·Journal of the American Chemical Society·Mark T Oakley, Jonathan D Hirst
Apr 28, 2007·Physical Chemistry Chemical Physics : PCCP·Benjamin M BulhellerJonathan D Hirst

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Citations

May 11, 2010·Quarterly Reviews of Biophysics·B A Wallace
May 21, 2010·Journal of the American Chemical Society·Darius AbramaviciusShaul Mukamel
Sep 1, 2009·Journal of the American Chemical Society·Benjamin M BulhellerJonathan D Hirst
May 28, 2010·The Journal of Physical Chemistry. B·Jun JiangShaul Mukamel
Aug 28, 2010·The Journal of Physical Chemistry. B·Jun JiangShaul Mukamel
Aug 18, 2012·Journal of Synchrotron Radiation·Matthieu RéfrégiersAlexandre Giuliani
Sep 16, 2015·International Journal of Molecular Sciences·Igor V UporovKathryn A Thomasson
Jun 4, 2015·Proceedings of the National Academy of Sciences of the United States of America·András MicsonaiJózsef Kardos
Nov 18, 2015·Journal of Chemical Theory and Computation·Jiří Kessler, Petr Bouř
Jan 1, 2014·Mass Spectrometry Reviews·Alexandre GiulianiLaurent Nahon
Oct 8, 2014·IEEE Transactions on Nanobioscience·Tarun BhattacharyyaTarun Kanti Bhattacharyya
Jan 15, 2015·Physical Chemistry Chemical Physics : PCCP·Francis CanonAlexandre Giuliani
Jan 22, 2015·Faraday Discussions·Zhuo LiJonathan D Hirst
Jun 29, 2012·The Journal of Physical Chemistry. B·Justo J Rodriguez, Shaul Mukamel
May 26, 2009·Journal of the American Chemical Society·Robert W Woody
Feb 25, 2011·The Journal of Physical Chemistry. B·Marie-Pierre GaigeotJonathan D Hirst
Jan 9, 2009·Bioinformatics·Benjamin M Bulheller, Jonathan D Hirst
Oct 6, 2016·IEEE Transactions on Nanobioscience·Milan SasmalTarun Kanti Bhattacharyya
Nov 9, 2019·Structural Dynamics·François AuvrayMatthieu Réfrégiers
Jul 25, 2009·The Journal of Physical Chemistry. B·Eun-Kyung ParkMinhaeng Cho
Dec 21, 2019·The Journal of Organic Chemistry·Ferran EsteveSantiago V Luis

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