Valence orbitals and local bond dynamics around N atoms of histidine under X-ray irradiation
- 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.
Author details: | Sebastian EckertORCiDGND, Johannes Niskanen, Raphael Martin JayORCiDGND, Piter S. Miedema, Mattis FondellORCiD, Brian Kennedy, Wilson Quevedo, Marcella Iannuzzi, Alexander FöhlischORCiDGND |
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DOI: | https://doi.org/10.1039/c7cp05713j |
ISSN: | 1463-9076 |
ISSN: | 1463-9084 |
Pubmed ID: | https://pubmed.ncbi.nlm.nih.gov/29182178 |
Title of parent work (English): | Physical chemistry, chemical physics : a journal of European Chemical Societies |
Publisher: | Royal Society of Chemistry |
Place of publishing: | Cambridge |
Publication type: | Article |
Language: | English |
Year of first publication: | 2017 |
Publication year: | 2017 |
Release date: | 2020/04/20 |
Volume: | 19 |
Number of pages: | 8 |
First page: | 32091 |
Last Page: | 32098 |
Funding institution: | ERC-ADG - Advanced Investigator Grant under the Horizon EU Framework Programme for Research and Innovation [669531 EDAX] |
Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Physik und Astronomie |
Peer review: | Referiert |