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Title: Radiation Damage in XFEL: Case study from the oxygen-evolving complex of Photosystem II

Structural changes induced by radiation damage in X-ray crystallography hinder the ability to understand the structure/function relationship in chemical reactions. Serial femtosecond crystallography overcomes this problem by exposing the sample to very short and intense laser pulse leading to measurement before destruction. Here we use molecular modeling to map the radiation damage during the 10–50 fs to the intensity, the energy and the time duration of the laser pulse on the oxygen-evolving complex (OEC) of photosystem II. In the model, the nuclei move classically in a fully quantum potential created by electron density under the effect of strong laser pulse in the Ehrenfest dynamics regime. The results show that the Mn-Mn and Mn-Ca distances are less affected by radiation damage due to the their heavy masses, while one μ-oxo bridge (O5) moves significantly. The radiation damage may induce conformational changes of the water ligands but only bond elongation for the amino acids ligands. These effects are relatively intensity independent from 10 16 to 10 17 W/cm 2, but changes increase dramatically if the beam intensity is increased to 10 18 W/cm 2. Finally, in addition, the self amplified spontaneous emission (SASE) nature of the laser beam does not affect themore » dynamics of the ions.« less
Authors:
 [1] ;  [2] ;  [2]
  1. City College of New York, NY (United States). Dept. of Physics; Zewail City of Science and Technology, Giza (Egypt). Center for Photonics and Smart Materials
  2. Zewail City of Science and Technology, Giza (Egypt). Center for Photonics and Smart Materials
Publication Date:
Grant/Contract Number:
SC0001423
Type:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 6; Journal Issue: 1; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Research Org:
City College of New York, NY (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1426476