Analysis framework of dissipation-corrected targeted molecular dynamics (dcTMD) simulations.

Generalized Kraskov Estimator for Normalized Mutual Information

Correlation-based feature selection of Molecular Dynamics simulations

Tutorial for the usage of the dcTMD approach and Langevin simulations employing the trypsin-benzamidine complex as example.

Helper function for Markov State Models

Selecting Features for Markov Modeling: A Case Study on HP35

DESRES trajectory of wild type HP-35 at 360K

Jupyter notebook with 2D test potential energy landscape for performing model biased simulations combined with pathway analysis.

Robust and stable clustering of molecular dynamics simulation trajectories.

Benchmarking dimensionality reduction methods and clustering on HP35-DESRES