%0 Journal Article
%A Stransky, Michal
%A E, Juncheng
%A Jurek, Zoltan
%A Santra, Robin
%A Bean, Richard
%A Ziaja, Beata
%A Mancuso, Adrian
%T Computational study of diffraction image formation from XFEL irradiated single ribosome molecule
%J Scientific reports
%V 14
%N 1
%@ 2045-2322
%C [London]
%I Macmillan Publishers Limited, part of Springer Nature
%M PUBDB-2024-01638
%P 10617
%D 2024
%X Single particle imaging at atomic resolution is perhaps one of the most desired goals for ultrafast X-ray science with X-rayFree-Electron Lasers. Such a capability would create great opportunity within the biological sciences, as high-resolutionstructural information of biosamples that may not crystallize is essential for many research areas therein. In this paper, we reporton a comprehensive computational study of diffraction image formation during single particle imaging of a macromolecule,containing over one hundred thousand non-hydrogen atoms. For this study, we use a dedicated simulation framework, SIMEX,available at the European XFEL facility. Our results demonstrate the full feasibility of computational single-particle imagingstudies for biological samples of realistic size. This finding is important as it shows that the SIMEX platform can be usedfor simulations to inform relevant single-particle-imaging experiments and help to establish optimal parameters for theseexperiments. This will enable more focused and more efficient single-particle-imaging experiments at XFEL facilities, makingthe best use of the resource-intensive XFEL operation.
%F PUB:(DE-HGF)16
%9 Journal Article
%$ pmid:38720133
%U <Go to ISI:>//WOS:001216325300001
%R 10.1038/s41598-024-61314-w
%U https://bib-pubdb1.desy.de/record/606808