Featurized sucessful trajectories from ligand-unbinding kinetics from the buried cavity in HIF2a PAS-B

Successful trajectory traces (output from LPATH, contains certain observables only) from Silvestrini, Solazzo, et al. "Gating residues govern ligand unbinding kinetics from the buried cavity in HIF-2α PAS-B". Protein Sci. 2024. Original Paper by Silvestrini, Solazzo, et al.: https://doi.org/10.1002/pro.5198 Representative trajectories (Full atom coordinates) from each class: https://zenodo.org/records/13737481 Related repository for running the analysis: https://github.com/westpa/hif2alpha_unbinding LPATH: https://doi.org/10.1021/acs.jcim.3c01318 and https://github.com/chonglab-pitt/LPATH Each dataset in the hdf5 file is a successful trajectory listed in chronological order (WE iteration). Each of the 14 columns are labeled, but corresponds to: 1.Iteration number 2. Segment ID (combined from three independent simulations) 3. Reassigned state ID 4. Solvent accessible surface area (SASA, first progress coordinate dimension) 5. unbinding RMSD 6. protein-ligand distance 7-12. six key distances used to cluster the trajectories (see paper) 13. frame number 14. segment weight (from WE)