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@ARTICLE{Schneider:884288,
      author       = {Schneider, Jakob and Ribeiro, Rui and Alfonso-Prieto,
                      Mercedes and Carloni, Paolo and Giorgetti, Alejandro},
      title        = {{H}ybrid {MM}/{CG} {W}ebserver: {A}utomatic {S}et {U}p of
                      {M}olecular {M}echanics/{C}oarse-{G}rained {S}imulations for
                      {H}uman {G} {P}rotein-{C}oupled {R}eceptor/{L}igand
                      {C}omplexes},
      journal      = {Frontiers in molecular biosciences},
      volume       = {7},
      issn         = {2296-889X},
      address      = {Lausanne},
      publisher    = {Frontiers},
      reportid     = {FZJ-2020-03180},
      pages        = {576689},
      year         = {2020},
      abstract     = {Hybrid Molecular Mechanics/Coarse-Grained (MM/CG)
                      simulations help predict ligand poses in human G
                      protein-coupled receptors (hGPCRs), the most important
                      protein superfamily for pharmacological applications. This
                      approach allows the description of the ligand, the binding
                      cavity, and the surrounding water molecules at atomistic
                      resolution, while coarse-graining the rest of the receptor.
                      Here, we present the Hybrid MM/CG Webserver
                      (mmcg.grs.kfa-juelich.de) that automatizes and speeds up the
                      MM/CG simulation setup of hGPCR/ligand complexes. Initial
                      structures for such complexes can be easily and efficiently
                      generated with other webservers. The Hybrid MM/CG server
                      also allows for equilibration of the systems, either fully
                      automatically or interactively. The results are visualized
                      online (using both interactive 3D visualizations and
                      analysis plots), helping the user identify possible issues
                      and modify the setup parameters accordingly. Furthermore,
                      the prepared system can be downloaded and the simulation
                      continued locally.},
      cin          = {INM-9 / INM-11 / IAS-5},
      ddc          = {570},
      cid          = {I:(DE-Juel1)INM-9-20140121 / I:(DE-Juel1)INM-11-20170113 /
                      I:(DE-Juel1)IAS-5-20120330},
      pnm          = {574 - Theory, modelling and simulation (POF3-574)},
      pid          = {G:(DE-HGF)POF3-574},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000573816900001},
      doi          = {10.3389/fmolb.2020.576689},
      url          = {https://juser.fz-juelich.de/record/884288},
}