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@MISC{Chen:276123,
      author       = {Chen, Shu-Yu and Feilen, Lukas Peter and
                      Chávez-Gutiérrez, Lucía and Steiner, Harald and
                      Zacharias, Martin},
      title        = {{D}ataset: {E}nzyme-substrate hybrid β-sheet controls
                      geometry and water access to the γ-secretase active site,
                      v2},
      publisher    = {Zenodo},
      reportid     = {DZNE-2025-00204},
      year         = {2023},
      abstract     = {Raw data, initial PDB files, and Python codes used to
                      generate the figures in the work ' Enzyme-substrate hybrid
                      β-sheet controls geometry and water access to the
                      γ-secretase active site ' in Communication Biology. To
                      generate the figures, extract the data by 'tar -xzvf
                      data.tar.gz' and launch Jupyter notebook/lab in the
                      directory './data/analysis' and run all codes in notebooks
                      $'Plot_restraint-free.ipynb'$ and $'Plot_PMF.ipynb'.$ All
                      data were analyzed using cpptraj, pytraj, and MMPBSA.py.MPI
                      from AmberTools. Python dependency: python 3.x numpy
                      matplotlib pandas seaborn scipy},
      cin          = {AG Steiner},
      cid          = {I:(DE-2719)1110000-1},
      pnm          = {352 - Disease Mechanisms (POF4-352)},
      pid          = {G:(DE-HGF)POF4-352},
      typ          = {PUB:(DE-HGF)32},
      doi          = {10.5281/zenodo.8000297},
      url          = {https://pub.dzne.de/record/276123},
}