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@ARTICLE{Mandl:441954,
      author       = {Mandl, Thomas and Östlin, Christofer and Dawod, Ibrahim E.
                      and Brodmerkel, Maxim N. and Marklund, Erik and Martin,
                      Andrew V. and Timneanu, Nicusor and Caleman, Carl},
      title        = {{S}tructural {H}eterogeneity in {S}ingle {P}article
                      {I}maging {U}sing {X}-ray {L}asers},
      journal      = {The journal of physical chemistry letters},
      volume       = {11},
      issn         = {1948-7185},
      address      = {Washington, DC},
      publisher    = {ACS},
      reportid     = {PUBDB-2020-02822},
      pages        = {6077 - 6083},
      year         = {2020},
      abstract     = {One of the challenges facing single particle imaging with
                      ultrafast X-ray pulses is the structural heterogeneity of
                      the sample to be imaged. For the method to succeed with
                      weakly scattering samples, the diffracted images from a
                      large number of individual proteins need to be averaged. The
                      more the individual proteins differ in structure, the lower
                      the achievable resolution in the final reconstructed image.
                      We use molecular dynamics to simulate two globular proteins
                      in vacuum, fully desolvated as well as with two different
                      solvation layers, at various temperatures. We calculate the
                      diffraction patterns based on the simulations and evaluate
                      the noise in the averaged patterns arising from the
                      structural differences and the surrounding water. Our
                      simulations show that the presence of a minimal water
                      coverage with an average 3 Å thickness will stabilize the
                      protein, reducing the noise associated with structural
                      heterogeneity, whereas additional water will generate more
                      background noise.},
      cin          = {CFEL-I / FS-CFEL-1},
      ddc          = {530},
      cid          = {I:(DE-H253)CFEL-I-20161114 / I:(DE-H253)FS-CFEL-1-20120731},
      pnm          = {6215 - Soft Matter, Health and Life Sciences (POF3-621)},
      pid          = {G:(DE-HGF)POF3-6215},
      experiment   = {EXP:(DE-H253)CFEL-Exp-20150101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:32578996},
      UT           = {WOS:000562064500038},
      doi          = {10.1021/acs.jpclett.0c01144},
      url          = {https://bib-pubdb1.desy.de/record/441954},
}