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@ARTICLE{Koutsioumpas:820728,
      author       = {Koutsioumpas, Alexandros},
      title        = {{C}ombined {C}oarse-{G}rained {M}olecular {D}ynamics and
                      {N}eutron {R}eflectivity {C}haracterization of {S}upported
                      {L}ipid {M}embranes},
      journal      = {The journal of physical chemistry / B},
      volume       = {120},
      number       = {44},
      issn         = {1520-5207},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {FZJ-2016-05996},
      pages        = {11474 - 11483},
      year         = {2016},
      abstract     = {Supported lipid bilayers on planar surfaces constitute an
                      archetypical experimental system for the study of biological
                      membranes. The popularity of these ordered molecular layers
                      in the literature, is on one hand related to the simplicity
                      of their preparation using the method of vesicle fusion and
                      on the other hand to their compatibility with a multitude of
                      surface sensitive experimental probes. Neutron reflectivity
                      has proven as an important experimental method for the
                      investigation of such systems with the ability to provide
                      subnanometer structural information perpendicular to the
                      supporting plane. Traditionally reflectivity data are
                      compared to theoretical curves of simplified models
                      consisting of stratified layers representing the hydrophilic
                      (lipid heads) and hydrophobic (lipid tails) parts of the
                      bilayer. In the present work we explore the combined use of
                      molecular simulations and neutron reflectivity for the
                      characterization of supported membranes. By performing
                      coarse-grained molecular dynamics simulations based on the
                      MARTINI force field of supported
                      1,2-dihexadecanoyl-sn-glycero-3-phosphocholine (DPPC)
                      bilayers close to a hydrophilic substrate, we compared the
                      obtained reflectivity profiles with neutron reflectivity
                      data for this system at a series of temperatures above and
                      below the main phase transition. It is found that the use of
                      an imperfectly smooth substrate in the coarse grained
                      simulation is of vital importance for avoiding the
                      artificial freezing of water that is trapped between the
                      surface and the bilayer. The observed quantitative agreement
                      between simulation and experiment using “rough”
                      supporting surfaces, especially for the liquid lipid phase,
                      exhibits that the presented methodology may serve as a basis
                      for the detailed and assumption-free investigation of more
                      elaborate systems.},
      cin          = {JCNS (München) ; Jülich Centre for Neutron Science JCNS
                      (München) ; JCNS-FRM-II / Neutronenstreuung ; JCNS-1},
      ddc          = {530},
      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)MARIA-20140101},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000387738300014},
      pubmed       = {pmid:27748120},
      doi          = {10.1021/acs.jpcb.6b05433},
      url          = {https://juser.fz-juelich.de/record/820728},
}