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@ARTICLE{Bolnykh:891716,
      author       = {Bolnykh, Viacheslav and Rossetti, Giulia and Rothlisberger,
                      Ursula and Carloni, Paolo},
      title        = {{E}xpanding the boundaries of ligand–target modeling by
                      exascale calculations},
      journal      = {Wiley interdisciplinary reviews / Computational Molecular
                      Science},
      volume       = {11},
      number       = {4},
      issn         = {1759-0884},
      address      = {Malden, MA},
      publisher    = {Wiley-Blackwell},
      reportid     = {FZJ-2021-01690},
      pages        = {e1535},
      year         = {2021},
      abstract     = {Molecular simulations and molecular docking are widely used
                      tools to investigate ligand/target interactions and in drug
                      design. High‐performance computing (HPC) is boosting both
                      the accuracy and predictive power of these approaches. With
                      the advent of exascale computing, HPC may become standardly
                      applied in many drug design campaigns and pharmacological
                      applications. This review discusses how innovative HPC
                      algorithms and hardware are being exploited in current
                      simulations and docking codes, pointing also at some of the
                      limitations of these approaches. The focus is on technical
                      aspects which might not be all that familiar to the
                      computational pharmacologist.},
      cin          = {IAS-5 / INM-9 / JSC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IAS-5-20120330 / I:(DE-Juel1)INM-9-20140121 /
                      I:(DE-Juel1)JSC-20090406},
      pnm          = {525 - Decoding Brain Organization and Dysfunction
                      (POF4-525) / 524 - Molecular and Cellular Information
                      Processing (POF4-524) / 5111 - Domain-Specific Simulation
                      Data Life Cycle Labs (SDLs) and Research Groups (POF4-511) /
                      DFG project 291198853 - FOR 2518: Funktionale Dynamik von
                      Ionenkanälen und Transportern - DynIon -},
      pid          = {G:(DE-HGF)POF4-525 / G:(DE-HGF)POF4-524 /
                      G:(DE-HGF)POF4-5111 / G:(GEPRIS)291198853},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000638549900001},
      doi          = {10.1002/wcms.1535},
      url          = {https://juser.fz-juelich.de/record/891716},
}