Cellulose test input dataset for simulations with Galaxy and BRIDGE

<p>This coordinate and protein structure file dataset is that of&nbsp;cellulase and&nbsp;octaose&nbsp;substrate <em>in vacuo</em>. It&nbsp;has been derived from the <a href="https://www.rcsb.org/structure/7cel">7CEL PDB</a> structure of a fungal cellobiohydrolase.&nbsp;</p> <p>The original enzyme has been modified to revert the mutation at position&nbsp;217 and to include disulfide bonds. The octaose substrate&nbsp;is an oligosaccharide consisting&nbsp;of 8 beta 1-4 linked glucose monomers.&nbsp;</p> <p>The files includes are:&nbsp;</p> <ul> <li><strong>cbh1test.crd</strong>: the coordinates of the entire system (protein and substrate) in CHARMM coordinate&nbsp;format.&nbsp;</li> <li><strong>cbh1test.psf</strong>: the CHARMM protein structure file which&nbsp;contains lists of&nbsp; molecular&nbsp;information&nbsp;including atomic masses, all bond pairs, angle triples and so on.</li> </ul>