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@ARTICLE{CarballoPacheco:155851,
      author       = {Carballo-Pacheco, Martín and Vancea, Ioan and Strodel,
                      Birgit},
      title        = {{E}xtension of the {FACTS} {I}mplicit {S}olvation {M}odel
                      to {M}embranes},
      journal      = {Journal of chemical theory and computation},
      volume       = {10},
      number       = {8},
      issn         = {1549-9626},
      address      = {Washington, DC},
      publisher    = {American Chemical Society (ACS)},
      reportid     = {FZJ-2014-04809},
      pages        = {3163 - 3176},
      year         = {2014},
      abstract     = {The generalized Born (GB) formalism can be used to model
                      water as a dielectric continuum. Among the different
                      implicit solvent models using the GB formalism, FACTS is one
                      of the fastest. Here, we extend FACTS so that it can
                      represent a membrane environment. This extension is
                      accomplished by considering a position dependent dielectric
                      constant and empirical surface tension parameter. For the
                      calculation of the effective Born radii in different
                      dielectric environments we present a parameter-free
                      approximation to Kirkwood’s equation, which uses the Born
                      radii obtained with FACTS for the water environment as
                      input. This approximation is tested for the calculation of
                      self-free energies, pairwise interaction energies in
                      solution and solvation free energies of complete protein
                      conformations. The results compare well to those from the
                      finite difference Poisson method. The new implicit membrane
                      model is applied to estimate free energy insertion profiles
                      of amino acid analogues and in molecular dynamics
                      simulations of melittin, WALP23 and KALP23, glycophorin A,
                      bacteriorhodopsin, and a Clc channel dimer. In all cases,
                      the results agree qualitatively with experiments and
                      explicit solvent simulations. Moreover, the implicit
                      membrane model is only six times slower than a vacuum
                      simulation.},
      cin          = {ICS-6},
      ddc          = {540},
      cid          = {I:(DE-Juel1)ICS-6-20110106},
      pnm          = {452 - Structural Biology (POF2-452)},
      pid          = {G:(DE-HGF)POF2-452},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000340351200029},
      pubmed       = {pmid:26588287},
      doi          = {10.1021/ct500084y},
      url          = {https://juser.fz-juelich.de/record/155851},
}