Structure and Cl- Conductance Properties of the Open State of Human CFTR (part 2)

Part II of the dataset. For part I, go to: 10.5281/zenodo.14323352 Files in this record: CLA_xyz.nc.gz: atomic coordinates of Cl- ions from of MD trajectories in netCDF4 format, gzipped for extra compression. NetCDF4 compression setting: compression='zlib', least_significant_digit=3, chunksizes=(1, 10001, 114, 1), complevel=9 (performed with netcdf4-python) cftr.hdf5: contains variety of data derived from MD simulations, including HOLE2 profile, helix axis, SASA pca.hdf5: contains PCA calculation results. transloc_ionenv.pkl: contains information about solvation environment of Cl- ions that permeate through the channel in MD simulations. Can be read with Pandas python package transloc_paths.hdf5: used to define centroids for DTW clustering of Cl- translocation paths