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Cellulose test input dataset for simulations with Galaxy and BRIDGE

Research datakeyboard_double_arrow_right Dataset 29 May 2019Publisher:Zenodo

Authors: Barnett, Christopher; Naidoo, Kevin; Senapathi, Tharindu;

doi: 10.5281/zenodo.3234841 , 10.5281/zenodo.3234840

Cellulose test input dataset for simulations with Galaxy and BRIDGE

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Abstract

This coordinate and protein structure file dataset is that of cellulase and octaose substrate in vacuo. 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 files includes are: cbh1test.crd: the coordinates of the entire system (protein and substrate) in CHARMM coordinate format. cbh1test.psf: the CHARMM protein structure file which contains lists of molecular information including atomic masses, all bond pairs, angle triples and so on.

Keywords

cellulase

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Cellulose test MD dataset for analysis with Galaxy and BRIDGE
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