ConforMine Molecular Dynamics Data: Conformational Variability, Secondary Structure Propensities and Molecular Dynamics Simulations

This dataset contains all the data used to calculate Conformational Variability (ConVa) and Conformational Propensities as well as to train ConforMine. Each directory one level below this document contains another readme for further explanation on the contained data. The following information can be found in this dataset:

ConforMine_MD_training_sequences.fasta: FASTA file with the amino acid sequences of all used proteins.

simulations (directory): Contains all the raw data derived from the MD simulations.

ConforMine_training_MD_dihedrals (directory): Contains .xvg files with the dihedral angles of each amino acid at each step of the MD simulation.

ConforMine_training_data_conformational_variability (directory): Contains the Conformational Variability values for all amino acids. Each file contains all ConVa values for a whole protein. The data is provided in .csv and .npy format.

ConforMine_training_data_conformational_propensities (directory): Contains the Conformational Propensities values for all amino acids. Each file contains all propensities for a whole protein. The data is provided in .csv and .npy format.