%0 Chart or Table
%A Chen, Shu-Yu
%A Feilen, Lukas Peter
%A Chávez-Gutiérrez, Lucía
%A Steiner, Harald
%A Zacharias, Martin
%T Dataset: Enzyme-substrate hybrid β-sheet controls geometry and water access to the γ-secretase active site, v2
%I Zenodo
%M DZNE-2025-00204
%D 2023
%X 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
%F PUB:(DE-HGF)32
%9 Dataset
%R 10.5281/zenodo.8000297
%U https://pub.dzne.de/record/276123