NarupaXR Trajectories of loop motions in Cyclophilin A and accompanying analysis.
The jupyter notebook narupa_cypa_analysis.ipynb performs a dimensionality reduction and feature extraction analysis of three trajectories produced with interactive molecular dynamics in VR (iMD-VR).
The notebook cypa_narupa_frame_selection.ipynb uses the results of that analysis to select frames.
The following packages are required:
- MDTraj
- scikit-learn
- numpy
- seaborn
- matplotlib
- jupyter
Clone the repository, navigate to the root folder, and run
jupyter notebook