Cellulose test MD dataset for analysis with Galaxy and BRIDGE
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https://zenodo.org/record/2537734
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资源简介：
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:
<strong>cbh1test.pdb</strong>: the coordinates of the entire system (water, protein and substrate) in PDB format.
<strong>cbh1test.dcd</strong>: a short MD trajectory (16 frames) in CHARMM DCD format.
提供机构：
Zenodo
创建时间：
2019-01-11
