Dataset Open Access

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

Marco Giulini; Roberto Menichetti; Raffaello Potestio


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    "description": "<p>The dataset contains the following files:</p>\n\n<ul>\n\t<li>- adenylate.zip</li>\n\t<li>- antitrypsin.zip</li>\n\t<li>- tamapin.zip</li>\n\t<li>- analysis_notebooks.zip</li>\n</ul>\n\n<p>Each of these refers to one of three proteins. For each CG sites number N, each compressed folder contains the following files:</p>\n\n<ul>\n\t<li>random mappings (random_mappings_${N}.txt)&nbsp;</li>\n\t<li>random mapping entropies (random_smaps_${N}.txt) [fig1]</li>\n\t<li>optimal mappings (lowest_mappings_${N}.txt) [fig3, fig4, figS2]</li>\n\t<li>optimal mapping entropies (lowest_smaps_${N}.txt) [fig1]</li>\n\t<li>pdb files with conservations probabilities in the beta factor column (${N}_probs.pdb) [fig4, figs2]</li>\n\t<li>SASA values (${protein_name}_SASA_residues.xvg&nbsp;</li>\n\t<li>transition mapping entropies (${protein_name}_transition_smaps.txt) [fig2]</li>\n\t<li>additional transition mapping entropies (${protein_name}_transition_smaps*) [figs3]</li>\n</ul>\n\n<p>The file&nbsp;analysis_notebooks.zip contains the python3 notebooks employed to perform all the analysis present in the paper:</p>\n\n<ul>\n\t<li>paper_analysis_adenylate.ipynb</li>\n\t<li>paper_analysis_antitrypsin.ipynb</li>\n\t<li>paper_analysis_tamapin.ipynb</li>\n</ul>\n\n<p>Packages required for the usage of these python 3 scripts:</p>\n\n<p>- numpy<br>\n- pandas<br>\n- matplotlib<br>\n- seaborn<br>\n&nbsp;</p>", 
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    "title": "Project files provided as supporting information to the manuscript \"An information theory-based approach for optimal model reduction of biomolecules\"", 
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        "title": "VAriable ResolutIon Algorithms for macroMOLecular Simulation", 
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        "affiliation": "University of Trento", 
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        "affiliation": "University of Trento", 
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