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@ARTICLE{Schneider:844805,
      author       = {Schneider, Jakob and Korshunova, Ksenia and Musiani,
                      Francesco and Alfonso-Prieto, Mercedes and Giorgetti,
                      Alejandro and Carloni, Paolo},
      title        = {{P}redicting ligand binding poses for low-resolution
                      membrane protein models: {P}erspectives from multiscale
                      simulations},
      journal      = {Biochemical and biophysical research communications},
      volume       = {498},
      number       = {2},
      issn         = {0006-291X},
      address      = {Orlando, Fla.},
      publisher    = {Academic Press},
      reportid     = {FZJ-2018-02179},
      pages        = {366 - 374},
      year         = {2018},
      abstract     = {Membrane receptors constitute major targets for
                      pharmaceutical intervention. Drug design efforts rely on the
                      identification of ligand binding poses. However, the limited
                      experimental structural information available may make this
                      extremely challenging, especially when only low-resolution
                      homology models are accessible. In these cases, the
                      predictions may be improved by molecular dynamics simulation
                      approaches. Here we review recent developments of
                      multiscale, hybrid molecular mechanics/coarse-grained
                      (MM/CG) methods applied to membrane proteins. In particular,
                      we focus on our in-house MM/CG approach. It is especially
                      tailored for G-protein coupled receptors, the largest
                      membrane receptor family in humans. We show that our MM/CG
                      approach is able to capture the atomistic details of the
                      receptor/ligand binding interactions, while keeping the
                      computational cost low by representing the protein frame and
                      the membrane environment in a highly simplified manner. We
                      close this review by discussing ongoing improvements and
                      challenges of the current implementation of our MM/CG code},
      cin          = {IAS-5 / INM-9 / INM-11},
      ddc          = {570},
      cid          = {I:(DE-Juel1)IAS-5-20120330 / I:(DE-Juel1)INM-9-20140121 /
                      I:(DE-Juel1)INM-11-20170113},
      pnm          = {571 - Connectivity and Activity (POF3-571) / 574 - Theory,
                      modelling and simulation (POF3-574)},
      pid          = {G:(DE-HGF)POF3-571 / G:(DE-HGF)POF3-574},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:29409902},
      UT           = {WOS:000430035400015},
      doi          = {10.1016/j.bbrc.2018.01.160},
      url          = {https://juser.fz-juelich.de/record/844805},
}