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@ARTICLE{Ghaemi:201295,
      author       = {Ghaemi, Zhaleh and Minozzi, Manuela and Carloni, Paolo and
                      Laio, Alessandro},
      title        = {{A} {N}ovel {A}pproach to the {I}nvestigation of {P}assive
                      {M}olecular {P}ermeation through {L}ipid {B}ilayers from
                      {A}tomistic {S}imulations},
      journal      = {The journal of physical chemistry / B},
      volume       = {116},
      number       = {29},
      issn         = {1520-5207},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {FZJ-2015-03600},
      pages        = {8714 - 8721},
      year         = {2012},
      abstract     = {Predicting the permeability coefficient (P) of drugs
                      permeating through the cell membrane is of paramount
                      importance in drug discovery. We here propose an approach
                      for calculating P based on bias-exchange metadynamics. The
                      approach allows constructing from atomistic simulations a
                      model of permeation taking explicitly into account not only
                      the “trivial” reaction coordinate, the position of the
                      drug along the direction normal to the lipid membrane plane,
                      but also other degrees of freedom, for example, the
                      torsional angles of the permeating molecule, or variables
                      describing its solvation/desolvation. This allows deriving
                      an accurate picture of the permeation process, and
                      constructing a detailed molecular model of the transition
                      state, making a rational control of permeation properties
                      possible. We benchmarked this approach on the permeation of
                      ethanol molecules through a POPC membrane, showing that the
                      value of P calculated with our model agrees with the one
                      calculated by a long unbiased molecular dynamics of the same
                      system.},
      cin          = {GRS / IAS-5},
      ddc          = {530},
      cid          = {I:(DE-Juel1)GRS-20100316 / I:(DE-Juel1)IAS-5-20120330},
      pnm          = {899 - ohne Topic (POF2-899)},
      pid          = {G:(DE-HGF)POF2-899},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000306724100034},
      doi          = {10.1021/jp301083h},
      url          = {https://juser.fz-juelich.de/record/201295},
}