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@INPROCEEDINGS{Bergeest:1034804,
      author       = {Bergeest, Christian and Alfonso-Prieto, Mercedes and Rizzi,
                      Andrea and Mandelli, Davide and Assent, Ira and Berlage,
                      Thomas and Rossetti, Giulia},
      title        = {{F}rom {C}ovalent {D}ocking to {QM}/{MM} {S}imulations: {A}
                      continuous {P}ipeline using {S}nakemake},
      school       = {RWTH Aachen},
      reportid     = {FZJ-2024-07557},
      year         = {2024},
      month         = {Oct},
      date          = {2024-10-28},
      organization  = {INM-9 Internal Workshop 2024,
                       Landgraaf (Netherlands), 28 Oct 2024 -
                       29 Oct 2024},
      subtyp        = {Invited},
      cin          = {JSC / INM-9 / IAS-8},
      cid          = {I:(DE-Juel1)JSC-20090406 / I:(DE-Juel1)INM-9-20140121 /
                      I:(DE-Juel1)IAS-8-20210421},
      pnm          = {5111 - Domain-Specific Simulation $\&$ Data Life Cycle Labs
                      (SDLs) and Research Groups (POF4-511) / 5241 - Molecular
                      Information Processing in Cellular Systems (POF4-524) / HDS
                      LEE - Helmholtz School for Data Science in Life, Earth and
                      Energy (HDS LEE) (HDS-LEE-20190612)},
      pid          = {G:(DE-HGF)POF4-5111 / G:(DE-HGF)POF4-5241 /
                      G:(DE-Juel1)HDS-LEE-20190612},
      typ          = {PUB:(DE-HGF)24},
      url          = {https://juser.fz-juelich.de/record/1034804},
}