Binding energies of water to doubly hydrated cationized glutamine and structural analogues in the gas phase

The Journal of Physical Chemistry. a
A S LemoffEvan R Williams

Abstract

The modes of metal-ion and water binding in doubly hydrated complexes of lithiated and sodiated glutamine (Gln) are probed using blackbody infrared radiative dissociation experiments and density functional theory calculations. Threshold dissociation energies, E0, for loss of a water molecule from these complexes are obtained from master-equation modeling of these data. The values of E0 are 36 +/- 1 and 38 +/- 2 kJ/mol for the lithiated and sodiated glutamine complexes, respectively, and are consistent with calculated water binding energies for the nonzwitterionic form of these complexes. Calculated water binding energies for the zwitterionic forms of these complexes are significantly higher. In contrast, calculations indicate that the zwitterionic form of Gln in these complexes is more stable than the nonzwitterionic form by 8 and 15 kJ/mol when lithiated and sodiated, respectively. Doubly hydrated lithiated and sodiated complexes of asparagine methyl ester (AsnOMe), asparagine ethyl ester (AsnOEt), and glutamine methyl ester (GlnOMe) were also studied for comparison to Gln. Although these clusters lack the acidic group of Gln and therefore have different water coordination behavior, these results further support the conclusion...Continue Reading

References

Dec 6, 2001·Journal of the American Chemical Society·R A JockuschE R Williams
Sep 10, 2003·Journal of Computational Chemistry·Bülent Balta, Viktorya Aviyente
Jul 6, 2004·Journal of the American Society for Mass Spectrometry·Andrew S Lemoff, Evan R Williams
Jul 21, 2005·Journal of the American Chemical Society·Andrew S LemoffEvan R Williams
Oct 30, 1996·Journal of the American Chemical Society·W D PriceE R Williams
Jul 13, 2006·The Journal of Physical Chemistry. a·Andrew S LemoffEvan R Williams

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Citations

Sep 29, 2011·Journal of the American Society for Mass Spectrometry·Henryk Wincel
Oct 12, 2007·Journal of the American Society for Mass Spectrometry·Henryk Wincel
Jun 17, 2008·Journal of the American Society for Mass Spectrometry·Henryk Wincel
May 18, 2010·Journal of the American Chemical Society·James S PrellEvan R Williams
Jul 25, 2009·Journal of the American Chemical Society·James S PrellEvan R Williams
Jan 18, 2014·Journal of the American Society for Mass Spectrometry·Dong Hun NohHugh I Kim
Mar 10, 2016·Chemical Reviews·M T Rodgers, P B Armentrout
Feb 6, 2007·Journal of Molecular Graphics & Modelling·Wichien Sang-Aroon, Vithaya Ruangpornvisuti
Nov 14, 2018·Journal of Mass Spectrometry : JMS·Rafał Frański
Mar 31, 2007·Physical Chemistry Chemical Physics : PCCP·Martin F Jarrold
Aug 22, 2008·The Journal of Physical Chemistry. a·Matthew F BushEvan R Williams
Jun 22, 2010·The Journal of Physical Chemistry. B·J LarruceaJ M Ugalde
Nov 2, 2007·The Journal of Physical Chemistry. a·Matthew W ForbesRebecca A Jockusch

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