Zundel-Type H-Bonding in Biomolecular ions

O. Hernandez; P. Pulay; P. Maitre; B. Paizs

doi:10.1007/s13361-014-0950-8

Zundel-Type H-Bonding in Biomolecular ions

O. Hernandez, P. Pulay, P. Maitre, B. Paizs

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	1511-1514
Journal	Journal of The American Society for Mass Spectrometry
Volume	25
Issue number	9
DOIs	https://doi.org/10.1007/s13361-014-0950-8
Publication status	Published - 8 Jul 2014

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title = "Zundel-Type H-Bonding in Biomolecular ions",

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.",

author = "O. Hernandez and P. Pulay and P. Maitre and B. Paizs",

year = "2014",

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AU - Hernandez, O.

AU - Pulay, P.

AU - Maitre, P.

AU - Paizs, B.

PY - 2014/7/8

Y1 - 2014/7/8

N2 - 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.

AB - 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.

U2 - 10.1007/s13361-014-0950-8

DO - 10.1007/s13361-014-0950-8

M3 - Article

SN - 1044-0305

VL - 25

SP - 1511

EP - 1514

JO - Journal of The American Society for Mass Spectrometry

JF - Journal of The American Society for Mass Spectrometry

IS - 9

ER -

Zundel-Type H-Bonding in Biomolecular ions

Abstract

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