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Zundel-Type H-Bonding in Biomolecular Ions |
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| Authors: | Oscar Hernandez Peter Pulay Philippe Maître Béla Paizs |
| Institution: | 1. Laboratoire de Chimie Physique, Université Paris Sud, UMR8000 CNRS, Faculté des Sciences, Bat. 350, 91405, Orsay Cedex, France 2. Department of Chemistry and Biochemistry, University of Arkansas, Fayetteville, AR, 72701, USA 3. Computational Proteomics Group, German Cancer Research Center (DKFZ), Heidelberg, Germany 4. School of Chemistry, Bangor University, Bangor, LL57 2UW, UK |
| Abstract: | Using quantum chemical calculations and infrared multiphoton dissociation (IRMPD) spectroscopy in the fingerprint and X-H stretching regions, we demonstrate here that the all-Ala b 6 fragment ion features a macrocyclic structure with C2 symmetry. For this structure, the ionizing proton is equally shared by the Ala(1) and Ala(4) amide oxygens in a Zundel-type symmetric (X…H+…X) H-bond. Figure ? |
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