Project files provided as supporting information to the manuscript "An information theory-based approach for optimal model reduction of biomolecules"

The dataset contains the following files:

- adenylate.zip

- antitrypsin.zip

- tamapin.zip

- analysis_notebooks.zip

Each of these refers to one of three proteins. For each CG sites number N, each compressed folder contains the following files:

random mappings (random_mappings_${N}.txt) 

random mapping entropies (random_smaps_${N}.txt) [fig1]

optimal mappings (lowest_mappings_${N}.txt) [fig3, fig4, figS2]

optimal mapping entropies (lowest_smaps_${N}.txt) [fig1]

pdb files with conservations probabilities in the beta factor column (${N}_probs.pdb) [fig4, figs2]

SASA values (${protein_name}_SASA_residues.xvg 

transition mapping entropies (${protein_name}_transition_smaps.txt) [fig2]

additional transition mapping entropies (${protein_name}_transition_smaps*) [figs3]

The file analysis_notebooks.zip contains the python3 notebooks employed to perform all the analysis present in the paper:

paper_analysis_adenylate.ipynb

paper_analysis_antitrypsin.ipynb

paper_analysis_tamapin.ipynb

Packages required for the usage of these python 3 scripts:

- numpy
- pandas
- matplotlib
- seaborn