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AutoDock, AutoLigand, MGLTools, Vina, PyRx and more.
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PostPosted: Sun Jun 26, 2016 6:14 pm 
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Joined: Sun Jun 26, 2016 6:04 pm
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Dear all,

I would like to know more about the calculations for docking with a Mg ion in a protein, using the software AutoDock Vina. The fact is that there is no a conclusive information about it in the literature.

Is Vina really an appropriate docking software for accounting the interactions between a carboxylate group in a ligand and a divalent ion (Mg) in the active site of a protein?

I hope your useful answers.

Best regards,
Disraeli


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