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@ARTICLE{Koutsioumpas:807087,
      author       = {Koutsioumpas, Alexandros and Jaksch, Sebastian and Pérez,
                      Javier},
      title        = {{DENFERT} version 2: extension of ab initio structural
                      modelling of hydrated biomolecules to the case of
                      small-angle neutron scattering data},
      journal      = {Journal of applied crystallography},
      volume       = {49},
      number       = {2},
      issn         = {1600-5767},
      address      = {Copenhagen},
      publisher    = {Munksgaard},
      reportid     = {FZJ-2016-02115},
      pages        = {690 - 695},
      year         = {2016},
      abstract     = {Following the introduction of the program DENFERT
                      [Koutsioubas $\&$ Pérez (2013). J. Appl. Cryst. 46,
                      1884–1888 ], which takes into account the hydration layer
                      around solvated biological molecules during ab initio
                      restorations of low-resolution molecular envelopes from
                      small-angle X-ray scattering data, the present work
                      introduces the second version of the program, which provides
                      the ability to treat neutron scattering data sets. By
                      considering a fully interconnected and hydrated model during
                      the entire minimization process, it has been possible to
                      simplify the user input and reach more objective shape
                      reconstructions. Additionally, a new method is implemented
                      for the subtraction of the contribution of internal
                      inhomogeneities of biomolecules to the measured scattering.
                      Validation of the overall approach is performed by
                      successfully recovering the shape of various protein
                      molecules from experimental neutron and X-ray solution
                      scattering data.},
      cin          = {JCNS (München) ; Jülich Centre for Neutron Science JCNS
                      (München) ; JCNS-FRM-II / Neutronenstreuung ; JCNS-1},
      ddc          = {540},
      cid          = {I:(DE-Juel1)JCNS-FRM-II-20110218 /
                      I:(DE-Juel1)JCNS-1-20110106},
      pnm          = {6215 - Soft Matter, Health and Life Sciences (POF3-621) /
                      6G15 - FRM II / MLZ (POF3-6G15) / 6G4 - Jülich Centre for
                      Neutron Research (JCNS) (POF3-623)},
      pid          = {G:(DE-HGF)POF3-6215 / G:(DE-HGF)POF3-6G15 /
                      G:(DE-HGF)POF3-6G4},
      experiment   = {EXP:(DE-MLZ)KWS1-20140101 / EXP:(DE-MLZ)MARIA-20140101},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000373702000043},
      doi          = {10.1107/S1600576716003393},
      url          = {https://juser.fz-juelich.de/record/807087},
}