Extract ligands from PDB structures and run ConfGen. Compare the conformations in terms of RMSD and intramolecular distance. Extract conformer cluster representatives. Run the same analysis to compare two ConfGen modes.
[Requires: ConfGen] [Keywords: conformations, RMSD, distance, Python, rotatable bonds, analyze cocrystallized protein-ligand complexes, conformer clustering]
Workflow
Conformational search analysis
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Schrödinger
Version 21.2.27
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