Conformational studies of Zn-ligand-hexose diastereomers using ion mobility measurements and density functional theory calculations

Journal of the American Society for Mass Spectrometry
M D LeavellDavid E Clemmer

Abstract

Ion mobility studies and density functional theory calculations were used to study the structures of [Zn/diethylenetriamine/Hexose/Cl]+ complexes in an effort to probe differences in the three-dimensional conformations. This information allows us to gain insight into the structure of these complexes before collisional activation, which is the first step in understanding the stereoselective dissociations observed under collisionally activated conditions. The collision cross sections obtained from the ion mobility measurements showed that the mannose structure is more compact than the galactose and glucose complexes, respectively. Using density functional theory, candidate structures for each of the experimentally observed complexes were generated. Two criteria were used to determine the most likely structures of these complexes before activation: (1) The allowed relative energies of the molecules (between 0-90 kJ/mol) and (2) collision cross section agreement (within 2%) between the theoretically determined structures and the experimentally determined cross section. It was found that the identity of the monosaccharide made a difference in the overall conformation of the metal-ligand-monosaccharide complex. For glucose and galact...Continue Reading

References

Jun 13, 1998·Analytical Chemistry·C S HoaglundD E Clemmer
Mar 9, 1999·Journal of the American Society for Mass Spectrometry·S P Gaucher, J A Leary
Sep 29, 1999·Analytical Chemistry·C A SrebalusD E Clemmer
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Citations

Feb 28, 2009·Analytical and Bioanalytical Chemistry·Larissa S FennJohn A McLean
Jun 5, 2013·Journal of the American Society for Mass Spectrometry·Tawnya G FlickEvan R Williams
Dec 17, 2008·Journal of the American Society for Mass Spectrometry·Yoko OhashiYoshitaka Nagai
May 15, 2001·Journal of the American Society for Mass Spectrometry·H DesaireJ A Leary
Aug 12, 2009·Analytical Sciences : the International Journal of the Japan Society for Analytical Chemistry·Tohru Yamagaki, Akihiro Sato
Mar 25, 2015·Journal of Mass Spectrometry : JMS·Giovana A BataglionAlessandra Tata
Nov 1, 2016·Journal of the American Society for Mass Spectrometry·Kelsey A MorrisonBrian H Clowers
Jul 19, 2002·Journal of Mass Spectrometry : JMS
Apr 25, 2008·Rapid Communications in Mass Spectrometry : RCM·Hui ZhangEdward S Yeung
Oct 14, 2009·Molecular BioSystems·Larissa S Fenn, John A McLean
Oct 14, 2010·Rapid Communications in Mass Spectrometry : RCM·Gordon J DearIain Campuzano
Nov 21, 2015·Clinical Chemistry·Christopher D ChouinardRichard A Yost
Nov 26, 2013·Biopolymers·Mallory J Morris, André M Striegel
May 20, 2011·Rapid Communications in Mass Spectrometry : RCM·Kevin GilesIain Campuzano
Feb 24, 2007·Rapid Communications in Mass Spectrometry : RCM·Xiaoting TangHerbert H Hill
Nov 30, 2010·Physical Chemistry Chemical Physics : PCCP·Larissa S Fenn, John A McLean
Feb 16, 2007·The Journal of Physical Chemistry. a·Alexandre A ShvartsburgRichard D Smith
May 13, 2021·Chemical Reviews·Ricardo M BorgesRyan S Renslow
Dec 4, 2016·Journal of the American Society for Mass Spectrometry·Christopher D ChouinardRichard A Yost
Apr 19, 2017·Journal of the American Society for Mass Spectrometry·Christopher D ChouinardRichard A Yost
Dec 31, 2005·Analytical Chemistry·Brian H ClowersSteven M Massick
Oct 27, 2006·The Journal of Physical Chemistry. B·Alexandre A ShvartsburgRichard D Smith

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