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https://doi.org/10.1038/srep24791
DC Field | Value | |
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dc.title | A comprehensive simulation framework for imaging single particles and biomolecules at the European X-ray Free-Electron Laser | |
dc.contributor.author | Yoon, C.H | |
dc.contributor.author | Yurkov, M.V | |
dc.contributor.author | Schneidmiller, E.A | |
dc.contributor.author | Samoylova, L | |
dc.contributor.author | Buzmakov, A | |
dc.contributor.author | Jurek, Z | |
dc.contributor.author | Ziaja, B | |
dc.contributor.author | Santra, R | |
dc.contributor.author | Loh, N.D | |
dc.contributor.author | Tschentscher, T | |
dc.contributor.author | Mancuso, A.P | |
dc.date.accessioned | 2020-10-22T03:00:30Z | |
dc.date.available | 2020-10-22T03:00:30Z | |
dc.date.issued | 2016 | |
dc.identifier.citation | Yoon, C.H, Yurkov, M.V, Schneidmiller, E.A, Samoylova, L, Buzmakov, A, Jurek, Z, Ziaja, B, Santra, R, Loh, N.D, Tschentscher, T, Mancuso, A.P (2016). A comprehensive simulation framework for imaging single particles and biomolecules at the European X-ray Free-Electron Laser. Scientific Reports 6 : 24791. ScholarBank@NUS Repository. https://doi.org/10.1038/srep24791 | |
dc.identifier.issn | 20452322 | |
dc.identifier.uri | https://scholarbank.nus.edu.sg/handle/10635/178915 | |
dc.description.abstract | The advent of newer, brighter, and more coherent X-ray sources, such as X-ray Free-Electron Lasers (XFELs), represents a tremendous growth in the potential to apply coherent X-rays to determine the structure of materials from the micron-scale down to the Angstrom-scale. There is a significant need for a multi-physics simulation framework to perform source-to-detector simulations for a single particle imaging experiment, including (i) the multidimensional simulation of the X-ray source; (ii) simulation of the wave-optics propagation of the coherent XFEL beams; (iii) atomistic modelling of photon-material interactions; (iv) simulation of the time-dependent diffraction process, including incoherent scattering; (v) assembling noisy and incomplete diffraction intensities into a three-dimensional data set using the Expansion-Maximisation-Compression (EMC) algorithm and (vi) phase retrieval to obtain structural information. We demonstrate the framework by simulating a single-particle experiment for a nitrogenase iron protein using parameters of the SPB/SFX instrument of the European XFEL. This exercise demonstrably yields interpretable consequences for structure determination that are crucial yet currently unavailable for experiment design. © 2016, Nature Publishing Group. All rights reserved. | |
dc.rights | Attribution 4.0 International | |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
dc.source | Unpaywall 20201031 | |
dc.subject | nitrogenase reductase | |
dc.subject | oxidoreductase | |
dc.subject | chemistry | |
dc.subject | computer simulation | |
dc.subject | devices | |
dc.subject | electron | |
dc.subject | laser | |
dc.subject | photon | |
dc.subject | procedures | |
dc.subject | protein conformation | |
dc.subject | theoretical model | |
dc.subject | three dimensional imaging | |
dc.subject | X ray crystallography | |
dc.subject | X ray diffraction | |
dc.subject | Computer Simulation | |
dc.subject | Crystallography, X-Ray | |
dc.subject | Electrons | |
dc.subject | Imaging, Three-Dimensional | |
dc.subject | Lasers | |
dc.subject | Models, Theoretical | |
dc.subject | Oxidoreductases | |
dc.subject | Photons | |
dc.subject | Protein Conformation | |
dc.subject | X-Ray Diffraction | |
dc.type | Article | |
dc.contributor.department | DEPT OF PHYSICS | |
dc.description.doi | 10.1038/srep24791 | |
dc.description.sourcetitle | Scientific Reports | |
dc.description.volume | 6 | |
dc.description.page | 24791 | |
Appears in Collections: | Elements Staff Publications |
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