Dataset Open Access

Cellulose test MD dataset for analysis with Galaxy and BRIDGE

Barnett, Christopher; Naidoo, Kevin; Senapathi, Tharindu

MARC21 XML Export

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    <subfield code="a">Naidoo, Kevin</subfield>
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    <subfield code="z">md5:3ada19cc77bf77fe5a0c4d1f1131ba85</subfield>
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    <subfield code="a">&lt;p&gt;This coordinate and trajectory dataset is that of&amp;nbsp;cellulase and&amp;nbsp;octaose&amp;nbsp;substrate&amp;nbsp;in water. It&amp;nbsp;has been derived from the &lt;a href=""&gt;7CEL PDB&lt;/a&gt; structure of a fungal cellobiohydrolase.&amp;nbsp;&lt;/p&gt;

&lt;p&gt;The original enzyme has been modified to revert the mutation at position&amp;nbsp;217 and to include disulfide bonds. The octaose substrate&amp;nbsp;is an oligosaccharide consisting&amp;nbsp;of 8 beta 1-4 linked glucose monomers.&amp;nbsp;&amp;nbsp;The enzyme and substrate have been placed in a cubic TIP3P water box containing 0.15 M ions (NaCl).&lt;/p&gt;

&lt;p&gt;The files includes are:&amp;nbsp;&lt;/p&gt;

	&lt;li&gt;&lt;strong&gt;cbh1test.pdb&lt;/strong&gt;: the coordinates of the entire system (water, protein and substrate) in PDB format.&amp;nbsp;&lt;/li&gt;
	&lt;li&gt;&lt;strong&gt;cbh1test.dcd&lt;/strong&gt;: a short MD trajectory (16 frames) in CHARMM DCD format.&lt;/li&gt;
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    <subfield code="a">10.5281/zenodo.2537733</subfield>
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