🚂 Python API for Emma's Markov Model Algorithms 🚂

🏗️ Statistical models for biomolecular dynamics 🏗️

IPython API to visualize MD-trajectories along projected trajectories inside a Jupyter notebook

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.

tICA to capture local loop motion. Describes how to analyse loop movement using TICA and how to run PT-Metad using TIC vectors

Enhancement project for TICA, and web application for external users