Issue 47, 2017

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

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

Supplementary files

Article information

Article type
Paper
Submitted
21 Aug 2017
Accepted
06 Oct 2017
First published
28 Nov 2017
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2017,19, 32091-32098

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

S. Eckert, J. Niskanen, R. M. Jay, P. S. Miedema, M. Fondell, B. Kennedy, W. Quevedo, M. Iannuzzi and A. Föhlisch, Phys. Chem. Chem. Phys., 2017, 19, 32091 DOI: 10.1039/C7CP05713J

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