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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<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:creator>Marco Giulini</dc:creator>
  <dc:creator>Roberto Menichetti</dc:creator>
  <dc:creator>Raffaello Potestio</dc:creator>
  <dc:date>2020-04-29</dc:date>
  <dc:description>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
 </dc:description>
  <dc:identifier>https://zenodo.org/record/3776293</dc:identifier>
  <dc:identifier>10.5281/zenodo.3776293</dc:identifier>
  <dc:identifier>oai:zenodo.org:3776293</dc:identifier>
  <dc:relation>info:eu-repo/grantAgreement/EC/H2020/758588/</dc:relation>
  <dc:relation>doi:10.5281/zenodo.3776292</dc:relation>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:title>Project files provided as supporting information to the manuscript "An information theory-based approach for optimal model reduction of biomolecules"</dc:title>
  <dc:type>info:eu-repo/semantics/other</dc:type>
  <dc:type>dataset</dc:type>
</oai_dc:dc>
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