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@ARTICLE{Zec:893808,
      author       = {Zec, Nebojša and Mangiapia, Gaetano and Hendry, Alex C.
                      and Barker, Robert and Koutsioubas, Alexandros and
                      Frielinghaus, Henrich and Campana, Mario and Ortega-Roldan,
                      José Luis and Busch, Sebastian and Moulin, Jean-François},
      title        = {{M}utually {B}eneficial {C}ombination of {M}olecular
                      {D}ynamics {C}omputer {S}imulations and {S}cattering
                      {E}xperiments},
      journal      = {Membranes},
      volume       = {11},
      number       = {7},
      issn         = {2077-0375},
      address      = {Basel},
      publisher    = {MDPI},
      reportid     = {FZJ-2021-02847},
      pages        = {507},
      year         = {2021},
      abstract     = {We showcase the combination of experimental neutron
                      scattering data and molecular dynamics (MD) simulations for
                      exemplary phospholipid membrane systems. Neutron and X-ray
                      reflectometry and small-angle scattering measurements are
                      determined by the scattering length density profile in real
                      space, but it is not usually possible to retrieve this
                      profile unambiguously from the data alone. MD simulations
                      predict these density profiles, but they require
                      experimental control. Both issues can be addressed
                      simultaneously by cross-validating scattering data and MD
                      results. The strengths and weaknesses of each technique are
                      discussed in detail with the aim of optimizing the
                      opportunities provided by this combination.},
      cin          = {JCNS-FRM-II / JCNS-1 / JCNS-4 / MLZ},
      ddc          = {570},
      cid          = {I:(DE-Juel1)JCNS-FRM-II-20110218 /
                      I:(DE-Juel1)JCNS-1-20110106 / I:(DE-Juel1)JCNS-4-20201012 /
                      I:(DE-588b)4597118-3},
      pnm          = {6G4 - Jülich Centre for Neutron Research (JCNS) (FZJ)
                      (POF4-6G4) / 632 - Materials – Quantum, Complex and
                      Functional Materials (POF4-632)},
      pid          = {G:(DE-HGF)POF4-6G4 / G:(DE-HGF)POF4-632},
      experiment   = {EXP:(DE-MLZ)KWS1-20140101 / EXP:(DE-MLZ)MARIA-20140101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {34357157},
      UT           = {WOS:000676813600001},
      doi          = {10.3390/membranes11070507},
      url          = {https://juser.fz-juelich.de/record/893808},
}