Run a conformational search with macromodel followed by minimization with Jaguar.
Input:
Select the 3D column containing the docking poses
Output:
The first conformation from the conformational search
Workflow
Conformational search and QM minimization
Used extensions & nodes
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KNIME AG, Zurich, Switzerland
Versions 4.3.0, 4.4.0
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KNIME AG, Zurich, Switzerland
Version 4.3.2
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Schrödinger
Versions 21.3.123, 21.4.77
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