TY  - CHART
AU  - Chen, Shu-Yu
AU  - Feilen, Lukas Peter
AU  - Chávez-Gutiérrez, Lucía
AU  - Steiner, Harald
AU  - Zacharias, Martin
TI  - Dataset: Enzyme-substrate hybrid β-sheet controls geometry and water access to the γ-secretase active site, v2
PB  - Zenodo
M1  - DZNE-2025-00204
PY  - 2023
AB  - 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
LB  - PUB:(DE-HGF)32
DO  - DOI:10.5281/zenodo.8000297
UR  - https://pub.dzne.de/record/276123
ER  -