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@ARTICLE{Heikkil:155413,
      author       = {Heikkilä, Elena and Martinez-Seara, Hector and Gurtovenko,
                      Andrey A. and Vattulainen, Ilpo and Akola, Jaakko},
      title        = {{A}tomistic simulations of anionic {A}u144({SR})60
                      nanoparticles interacting with asymmetric model lipid
                      membranes},
      journal      = {Biochimica et biophysica acta / Biomembranes},
      volume       = {1838},
      number       = {11},
      issn         = {0005-2736},
      address      = {Amsterdam},
      publisher    = {Elsevier},
      reportid     = {FZJ-2014-04580},
      pages        = {2852 - 2860},
      year         = {2014},
      abstract     = {Experimental observations indicate that the interaction
                      between nanoparticles and lipid membranes varies according
                      to the nanoparticle charge and the chemical nature of their
                      protecting side groups. We report atomistic simulations of
                      an anionic Au nanoparticle (AuNP−) interacting with
                      membranes whose lipid composition and transmembrane
                      distribution are to a large extent consistent with real
                      plasma membranes of eukaryotic cells. To this end, we use a
                      model system which comprises two cellular compartments,
                      extracellular and cytosolic, divided by two asymmetric lipid
                      bilayers. The simulations clearly show that AuNP− attaches
                      to the extracellular membrane surface within a few tens of
                      nanoseconds, while it avoids contact with the membrane on
                      the cytosolic side. This behavior stems from several
                      factors. In essence, when the nanoparticle interacts with
                      lipids in the extracellular compartment, it forms relatively
                      weak contacts with the zwitterionic head groups (in
                      particular choline) of the phosphatidylcholine lipids.
                      Consequently, AuNP− does not immerse deeply in the
                      leaflet, enabling, e.g., lateral diffusion of the
                      nanoparticle along the surface. On the cytosolic side,
                      AuNP− remains in the water phase due to Coulomb repulsion
                      that arises from negatively charged phosphatidylserine
                      lipids interacting with AuNP−. A number of structural and
                      dynamical features resulting from these basic phenomena are
                      discussed. We close the article with a brief discussion of
                      potential implications.},
      cin          = {PGI-1},
      ddc          = {570},
      cid          = {I:(DE-Juel1)PGI-1-20110106},
      pnm          = {422 - Spin-based and quantum information (POF2-422)},
      pid          = {G:(DE-HGF)POF2-422},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000342477400011},
      pubmed       = {pmid:25109937},
      doi          = {10.1016/j.bbamem.2014.07.027},
      url          = {https://juser.fz-juelich.de/record/155413},
}