Experimental and theoretical studies of potassium cation interactions with the acidic amino acids and their amide derivatives

The Journal of Physical Chemistry. B
Amy L Heaton, P B Armentrout

Abstract

The binding of K(+) to aspartic acid (Asp), glutamic acid (Glu), asparagine (Asn), and glutamine (Gln) is examined in detail by studying the collision-induced dissociation (CID) of the four potassium cation-bound amino acid complexes with Xe using a guided ion beam tandem mass spectrometer (GIBMS). Formed by electrospray ionization, these complexes have energy-dependent CID cross sections that are analyzed to provide 0 K bond energies after accounting for unimolecular decay rates, internal energy of reactant ions, and multiple ion-molecule collisions. Quantum chemical calculations for a number of geometric conformations of each K(+)(L) complex are determined at the B3LYP/6-311+G(d,p) level with single-point energies calculated at B3LYP, B3P86, and MP2(full) levels using a 6-311+G(2d,2p) basis set. Theoretical bond dissociation energies are in good agreement with the experimental values. This coordinated examination of both experimental work and quantum chemical calculations allows for a comprehensive understanding of the molecular interactions of K(+) with the Asx and Glx amino acids. K(+) binding affinities for the amide complexes are systematically stronger than those for the acid complexes by 9+/-1 kJ/mol, which is attribute...Continue Reading

References

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Citations

Sep 29, 2011·Journal of the American Society for Mass Spectrometry·P B Armentrout, Amy L Heaton
Feb 10, 2009·Journal of the American Society for Mass Spectrometry·Amy L Heaton, Peter B Armentrout
Apr 22, 2011·The Journal of Physical Chemistry. a·Jason R Green, Robert C Dunbar
Apr 22, 2011·The Journal of Physical Chemistry. a·P B ArmentroutS J Ye
Mar 29, 2012·The Journal of Physical Chemistry. a·P B ArmentroutM T Rodgers
Jun 8, 2012·The Journal of Physical Chemistry. a·Lingbiao MengZijing Lin
Nov 21, 2012·The Journal of Physical Chemistry. a·P B ArmentroutM T Rodgers
Jul 8, 2010·Physical Chemistry Chemical Physics : PCCP·Sha Joshua Ye, P B Armentrout
Feb 6, 2014·Journal of the American Society for Mass Spectrometry·P B Armentrout, Elana M S Stennett
Mar 10, 2016·Chemical Reviews·M T Rodgers, P B Armentrout
Mar 22, 2013·The Journal of Physical Chemistry. B·P B ArmentroutM T Rodgers
Feb 27, 2010·The Journal of Physical Chemistry. B·Vanessa N BowmanP B Armentrout
Feb 27, 2010·The Journal of Physical Chemistry. B·P B ArmentroutDamon R Carl
Jun 18, 2009·The Journal of Physical Chemistry. a·Mathias SchäferP B Armentrout
Apr 20, 2021·IScience·Helmut BischofRoland Malli
Feb 16, 2017·Journal of the American Society for Mass Spectrometry·Abhigya MookherjeeP B Armentrout

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