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@INPROCEEDINGS{Bergeest:1049101,
      author       = {Bergeest, Christian and Alfonso-Prieto, Mercedes and Rizzi,
                      Andrea and Mandelli, Davide and Assent, Ira and Berlage,
                      Thomas and Rossetti, Giulia},
      title        = {{T}owards {A}utomation of {M}olecular {S}imulations of
                      {C}ovalent {D}rugs},
      school       = {RWTH Aachen},
      reportid     = {FZJ-2025-05193},
      year         = {2025},
      month         = {Nov},
      date          = {2025-11-28},
      organization  = {INM retreat 2025, Jülich (Germany),
                       28 Nov 2025 - 28 Nov 2025},
      subtyp        = {After Call},
      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) / 5112
                      - Cross-Domain Algorithms, Tools, Methods Labs (ATMLs) and
                      Research Groups (POF4-511) / 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-HGF)POF4-5112 / G:(DE-Juel1)HDS-LEE-20190612},
      typ          = {PUB:(DE-HGF)24},
      url          = {https://juser.fz-juelich.de/record/1049101},
}