Dataset Open Access
Barnett, Christopher; Naidoo, Kevin; Senapathi, Tharindu
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: