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@ARTICLE{Legube:201292,
      author       = {Leguèbe, Michael and Nguyen, Chuong and Capece, Luciana
                      and Hoang, Zung and Giorgetti, Alejandro and Carloni, Paolo},
      title        = {{H}ybrid {M}olecular {M}echanics/{C}oarse-{G}rained
                      {S}imulations for {S}tructural {P}rediction of {G}-{P}rotein
                      {C}oupled {R}eceptor/{L}igand {C}omplexes},
      journal      = {PLoS one},
      volume       = {7},
      number       = {10},
      issn         = {1932-6203},
      address      = {Lawrence, Kan.},
      publisher    = {PLoS},
      reportid     = {FZJ-2015-03597},
      pages        = {e47332},
      year         = {2012},
      abstract     = {Understanding how ligands bind to G-protein coupled
                      receptors (GPCRs) provides insights into a myriad of cell
                      processes and is crucial for drug development. Here we
                      extend a hybrid molecular mechanics/coarse-grained (MM/CG)
                      approach applied previously to enzymes to GPCR/ligand
                      complexes. The accuracy of this method for structural
                      predictions is established by comparison with recent
                      atomistic molecular dynamics simulations on the human β2
                      adrenergic receptor, a member of the GPCRs superfamily. The
                      results obtained with the MM/CG methodology show a good
                      agreement with previous all-atom classical dynamics
                      simulations, in particular in the structural description of
                      the ligand binding site. This approach could be used for
                      high-throughput predictions of ligand poses in a variety of
                      GPCRs},
      cin          = {GRS / IAS-5},
      ddc          = {500},
      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:000310050200022},
      pubmed       = {pmid:23094046},
      doi          = {10.1371/journal.pone.0047332},
      url          = {https://juser.fz-juelich.de/record/201292},
}