How one can use binary classifiers, variational auto-encoder, TICA, PCA, distance and dihedral order parameters as CVs in context of pepsin-like aspartic proteases e.g. BACE1 and plasmepsin-II.
molecular-dynamics tica svm-classifier variational-autoencoder metadynamics plumed2 passiveaggressiveclassifier aspartic-proteases plasmepsin paps
- Updated
Feb 15, 2021 - Jupyter Notebook