Dataset Open Access

Cellulose test MD dataset for analysis with Galaxy and BRIDGE

Barnett, Christopher; Naidoo, Kevin; Senapathi, Tharindu

Dublin Core Export

<?xml version='1.0' encoding='utf-8'?>
<oai_dc:dc xmlns:dc="" xmlns:oai_dc="" xmlns:xsi="" xsi:schemaLocation="">
  <dc:creator>Barnett, Christopher</dc:creator>
  <dc:creator>Naidoo, Kevin</dc:creator>
  <dc:creator>Senapathi, Tharindu</dc:creator>
  <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:title>Cellulose test MD dataset for analysis with Galaxy and BRIDGE</dc:title>
All versions This version
Views 5,9225,940
Downloads 560560
Data volume 4.6 GB4.6 GB
Unique views 5,6245,638
Unique downloads 337337


Cite as