A ML model to predict ligand unbinding pathways in [NiFe] hydrogenases

A tool to calculate, analyse and compare conserved H-bond networks computed from datasets of static protein structures or from independent sets of molecular dynamics simulations.

MD trajectory analysis using protein-ligand Interaction Fingerprints

Associated code and software for "RASPD+: Fast protein-ligand binding free energy prediction using simplified physicochemical features"

Random Acceleration Molecular Dynamics in GROMACS

WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis