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@ARTICLE{Tarenzi:861313,
      author       = {Tarenzi, Thomas and Calandrini, Vania and Potestio,
                      Raffaello and Carloni, Paolo},
      title        = {{O}pen-{B}oundary {M}olecular
                      {M}echanics/{C}oarse-{G}rained {F}ramework for {S}imulations
                      of {L}ow-{R}esolution {G}-{P}rotein-{C}oupled
                      {R}eceptor–{L}igand {C}omplexes},
      journal      = {Journal of chemical theory and computation},
      volume       = {15},
      number       = {3},
      issn         = {1549-9626},
      address      = {Washington, DC},
      reportid     = {FZJ-2019-01806},
      pages        = {2101–2109},
      year         = {2019},
      abstract     = {G-protein-coupled receptors (GPCRs) constitute as much as
                      $30\%$ of the overall proteins targeted by FDA-approved
                      drugs. However, paucity of structural experimental
                      information and low sequence identity between members of the
                      family impair the reliability of traditional docking
                      approaches and atomistic molecular dynamics simulations for
                      in silico pharmacological applications. We present here a
                      dual-resolution approach tailored for such low-resolution
                      models. It couples a hybrid molecular
                      mechanics/coarse-grained (MM/CG) scheme, previously
                      developed by us for GPCR–ligand complexes, with a
                      Hamiltonian-based adaptive resolution scheme (H-AdResS) for
                      the solvent. This dual-resolution approach removes
                      potentially inaccurate atomistic details from the model
                      while building a rigorous statistical ensemble—the grand
                      canonical one—in the high-resolution region. We validate
                      the method on a well-studied GPCR–ligand complex, for
                      which the 3D structure is known, against atomistic
                      simulations. This implementation paves the way for future
                      accurate in silico studies of low-resolution ligand/GPCRs
                      models.},
      cin          = {IAS-5 / INM-9},
      ddc          = {610},
      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:30763087},
      UT           = {WOS:000461533000052},
      doi          = {10.1021/acs.jctc.9b00040},
      url          = {https://juser.fz-juelich.de/record/861313},
}