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@ARTICLE{Rossetti:1029365,
      author       = {Rossetti, Giulia and Mandelli, Davide},
      title        = {{H}ow exascale computing can shape drug design: {A}
                      perspective from multiscale {QM}/{MM} molecular dynamics
                      simulations and machine learning-aided enhanced sampling
                      algorithms},
      journal      = {Current opinion in structural biology},
      volume       = {86},
      issn         = {0959-440X},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier},
      reportid     = {FZJ-2024-05074},
      pages        = {102814 -},
      year         = {2024},
      cin          = {INM-9},
      ddc          = {570},
      cid          = {I:(DE-Juel1)INM-9-20140121},
      pnm          = {5241 - Molecular Information Processing in Cellular Systems
                      (POF4-524)},
      pid          = {G:(DE-HGF)POF4-5241},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {38631106},
      UT           = {WOS:001230650100001},
      doi          = {10.1016/j.sbi.2024.102814},
      url          = {https://juser.fz-juelich.de/record/1029365},
}