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@ARTICLE{Nguyen:844590,
      author       = {Nguyen, Trung Hai and Zhang, Chao and Weichselbaum, Ewald
                      and Knyazev, Denis G. and Pohl, Peter and Carloni, Paolo},
      title        = {{I}nterfacial water molecules at biological membranes:
                      {S}tructural features and role for lateral proton diffusion},
      journal      = {PLoS one},
      volume       = {13},
      number       = {2},
      issn         = {1932-6203},
      address      = {Lawrence, Kan.},
      publisher    = {PLoS},
      reportid     = {FZJ-2018-01994},
      pages        = {e0193454 -},
      year         = {2018},
      abstract     = {Proton transport at water/membrane interfaces plays a
                      fundamental role for a myriad of bioenergetic processes.
                      Here we have performed ab initio molecular dynamics
                      simulations of proton transfer along two phosphatidylcholine
                      bilayers. As found in previous theoretical studies, the
                      excess proton is preferably located at the water/membrane
                      interface. Further, our simulations indicate that it
                      interacts not only with phosphate head groups, but also with
                      water molecules at the interfaces. Interfacial water
                      molecules turn out to be oriented relative to the lipid
                      bilayers, consistently with experimental evidence. Hence,
                      the specific water-proton interaction may help explain the
                      proton mobility experimentally observed at the membrane
                      interface.},
      cin          = {IAS-5 / INM-9},
      ddc          = {500},
      cid          = {I:(DE-Juel1)IAS-5-20120330 / I:(DE-Juel1)INM-9-20140121},
      pnm          = {574 - Theory, modelling and simulation (POF3-574)},
      pid          = {G:(DE-HGF)POF3-574},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:29474432},
      UT           = {WOS:000426049500110},
      doi          = {10.1371/journal.pone.0193454},
      url          = {https://juser.fz-juelich.de/record/844590},
}