Structure and Cl- Conductance Properties of the Open State of Human CFTR (part 2)
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下载链接：
https://zenodo.org/record/14583610
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资源简介：
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
创建时间：
2025-01-01
