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Article ID: 915 - Last Modified:

Can I dock a ligand that contains a Cu2+ ion?

Yes, you can run docking calculations on Cu2+ with the OPLS_2005 force field. Glide has not been parametrized with such metal-containing ligands, so you should carefully evaluate the results for validity.

When you prepare the ligand, you must change the bonds to the ligand to zero-order bonds, then assign formal charges to the metal and the atoms that were bonded to it to represent it as an ionic bond, rather than a covalent bond. You can run the calculation from the Ligand Docking panel.

Keywords: Glide, metal-containing ligand

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