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Imaging of femtosec...
Imaging of femtosecond bond breaking and charge dynamics in ultracharged peptides
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- Eliah Dawod, Ibrahim (författare)
- Uppsala universitet,Kemisk och biomolekylär fysik,European XFEL, Holzkoppel 4, DE-22869 Schenefeld, Germany
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- Timneanu, Nicusor (författare)
- Uppsala universitet,Kemisk och biomolekylär fysik
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- Mancuso, Adrian P. (författare)
- European XFEL, Holzkoppel 4, DE-22869 Schenefeld, Germany.;La Trobe Univ, La Trobe Inst Mol Sci, Dept Chem & Phys, Melbourne, Vic 3086, Australia.
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- Caleman, Carl (författare)
- Uppsala universitet,Kemisk och biomolekylär fysik,DESY, Ctr Free Electron Laser Sci, Notkestr 85, DE-22607 Hamburg, Germany
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- Grånäs, Oscar, 1979- (författare)
- Uppsala universitet,Materialteori
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(creator_code:org_t)
- 2022
- 2022
- Engelska.
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Ingår i: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry (RSC). - 1463-9076 .- 1463-9084. ; 24:3, s. 1532-1543
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https://doi.org/10.1...
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https://uu.diva-port... (primary) (Raw object)
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https://pubs.rsc.org...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- X-ray free-electrons lasers have revolutionized the method of imaging biological macromolecules such as proteins, viruses and cells by opening the door to structural determination of both single particles and crystals at room temperature. By utilizing high intensity X-ray pulses on femtosecond timescales, the effects of radiation damage can be reduced. Achieving high resolution structures will likely require knowledge of how radiation damage affects the structure on an atomic scale, since the experimentally obtained electron densities will be reconstructed in the presence of radiation damage. Detailed understanding of the expected damage scenarios provides further information, in addition to guiding possible corrections that may need to be made to obtain a damage free reconstruction. In this work, we have quantified the effects of ionizing photon-matter interactions using first principles molecular dynamics. We utilize density functional theory to calculate bond breaking and charge dynamics in three ultracharged molecules and two different structural conformations that are important to the structural integrity of biological macromolecules, comparing to our previous studies on amino acids. The effects of the ultracharged states and subsequent bond breaking in real space are studied in reciprocal space using coherent diffractive imaging of an ensemble of aligned biomolecules in the gas phase.
Ämnesord
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
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