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@ARTICLE{Loschwitz:891122,
      author       = {Loschwitz, Jennifer and Jäckering, Anna and Keutmann,
                      Monika and Olagunju, Maryam and Olubiyi, Olujide and
                      Strodel, Birgit},
      title        = {{D}ataset of {AMBER} force field parameters of drugs,
                      natural products and steroids for simulations using
                      {GROMACS}},
      journal      = {Data in Brief},
      volume       = {35},
      issn         = {2352-3409},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier},
      reportid     = {FZJ-2021-01374},
      pages        = {106948 -},
      year         = {2021},
      abstract     = {We provide general AMBER force field (GAFF) parameters for
                      160 organic molecules including drugs, natural products, and
                      steroids, which can be employed without further processing
                      in molecular dynamics (MD) simulations using GROMACS. We
                      determined these parameters based on quantum mechanical (QM)
                      calculations involving geometry optimization at the HF6-31G*
                      level of theory. For each molecule we provide a coordinate
                      file of the three-dimensional molecular structure, the
                      topology and the parameter file. The applicability of these
                      parameters was demonstrated by MD simulations of these
                      molecules bound to the active site of the main protease of
                      the coronavirus SARS-CoV-2, 3CLpro, which is a main player
                      during viral replication causing COVID-19.},
      cin          = {IBI-7},
      ddc          = {570},
      cid          = {I:(DE-Juel1)IBI-7-20200312},
      pnm          = {5244 - Information Processing in Neuronal Networks
                      (POF4-524)},
      pid          = {G:(DE-HGF)POF4-5244},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:33855133},
      UT           = {WOS:000644443100002},
      doi          = {10.1016/j.dib.2021.106948},
      url          = {https://juser.fz-juelich.de/record/891122},
}