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Phenix: Difference between revisions
→phenix.elbow - electronic Ligand Builder and Optimisation Workbench: according to phenixBB 1.4.2019
(→phenix.elbow - electronic Ligand Builder and Optimisation Workbench: according to phenixBB 1.4.2019) |
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=== [http://www.phenix-online.org/documentation/reference/elbow.html phenix.elbow] - electronic Ligand Builder and Optimisation Workbench === | === [http://www.phenix-online.org/documentation/reference/elbow.html phenix.elbow] - electronic Ligand Builder and Optimisation Workbench === | ||
Using taxol as an example: this is also named Paclitaxel and one can easily obtain the [https://pubchem.ncbi.nlm.nih.gov/compound/paclitaxel#section=Canonical-SMILES SMILES string]. Then just watch [https://www.youtube.com/watch?v=8qVYTUVKlbQ this video on phenix.elbow]. | |||
But before you make restraints yourself, check whether it is already in the | |||
dictionary - search on http://ligand-expo.rcsb.org . Taxol should be [http://ligand-expo.rcsb.org/reports/T/TA1/index.html TA1]. | |||
This can then be used in elbow as a chemical component. This option provides more information than the SMILES string. | |||
phenix.elbow --chemical_components=TA1 | |||
== Model building and completion == | == Model building and completion == | ||