Dataset Open Access

Cellulose test MD dataset for analysis with Galaxy and BRIDGE

Barnett, Christopher; Naidoo, Kevin; Senapathi, Tharindu


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  <dc:creator>Barnett, Christopher</dc:creator>
  <dc:creator>Naidoo, Kevin</dc:creator>
  <dc:creator>Senapathi, Tharindu</dc:creator>
  <dc:date>2019-01-11</dc:date>
  <dc:description>This coordinate and trajectory dataset is that of cellulase and octaose substrate in water. It has been derived from the 7CEL PDB structure of a fungal cellobiohydrolase. 

The original enzyme has been modified to revert the mutation at position 217 and to include disulfide bonds. The octaose substrate is an oligosaccharide consisting of 8 beta 1-4 linked glucose monomers.  The enzyme and substrate have been placed in a cubic TIP3P water box containing 0.15 M ions (NaCl).

The files includes are: 


	cbh1test.pdb: the coordinates of the entire system (water, protein and substrate) in PDB format. 
	cbh1test.dcd: a short MD trajectory (16 frames) in CHARMM DCD format.
</dc:description>
  <dc:identifier>https://zenodo.org/record/2537734</dc:identifier>
  <dc:identifier>10.5281/zenodo.2537734</dc:identifier>
  <dc:identifier>oai:zenodo.org:2537734</dc:identifier>
  <dc:relation>doi:10.5281/zenodo.2537733</dc:relation>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>cellulase</dc:subject>
  <dc:title>Cellulose test MD dataset for analysis with Galaxy and BRIDGE</dc:title>
  <dc:type>info:eu-repo/semantics/other</dc:type>
  <dc:type>dataset</dc:type>
</oai_dc:dc>
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