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Valence orbitals and local bond dynamics around N atoms of histidine under X-ray irradiation


Eckert, Sebastian; Niskanen, Johannes; Jay, Raphael M; Miedema, Piter S; Fondell, Mattis; Kennedy, Brian; Quevedo, Wilson; Iannuzzi, Marcella; Föhlisch, Alexander (2017). Valence orbitals and local bond dynamics around N atoms of histidine under X-ray irradiation. Physical Chemistry Chemical Physics (PCCP), 19(47):32091-32098.

Abstract

The valence orbitals of aqueous histidine under basic, neutral and acidic conditions and their X-ray induced transformations have been monitored through N 1s resonant inelastic X-ray scattering. Using density functional ab initio molecular dynamics simulations in the core-hole state within the Z + 1 approximation, core-excitation-induced molecular transformations are quantified. Spectroscopic evidence for a highly directional X-ray-induced local N–H dissociation within the scattering duration is presented for acidic histidine. Our report demonstrates a protonation-state and chemical-environment dependent propensity for a molecular dissociation, which is induced by the absorption of high energy photons. This case study indicates that structural deformations in biomolecules under exposure to ionizing radiation, yielding possible alteration or loss of function, is highly dependent on the physiological state of the molecule upon irradiation.

Abstract

The valence orbitals of aqueous histidine under basic, neutral and acidic conditions and their X-ray induced transformations have been monitored through N 1s resonant inelastic X-ray scattering. Using density functional ab initio molecular dynamics simulations in the core-hole state within the Z + 1 approximation, core-excitation-induced molecular transformations are quantified. Spectroscopic evidence for a highly directional X-ray-induced local N–H dissociation within the scattering duration is presented for acidic histidine. Our report demonstrates a protonation-state and chemical-environment dependent propensity for a molecular dissociation, which is induced by the absorption of high energy photons. This case study indicates that structural deformations in biomolecules under exposure to ionizing radiation, yielding possible alteration or loss of function, is highly dependent on the physiological state of the molecule upon irradiation.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:1 January 2017
Deposited On:12 Mar 2019 16:19
Last Modified:17 Sep 2019 20:16
Publisher:Royal Society of Chemistry
ISSN:1463-9076
OA Status:Closed
Free access at:Publisher DOI. An embargo period may apply.
Publisher DOI:https://doi.org/10.1039/c7cp05713j
Project Information:
  • : FunderH2020
  • : Grant ID669531
  • : Project TitleEDAX - Beating Complexity through Selectivity: Excited state Dynamics from Anti-Stokes and non-linear resonant inelastic X-ray scattering

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