What are the "metal-binding states" produced by Epik, and how are they used?

The "metal-binding states" produced by Epik are additional ionization states of ligand-like molecules that are more likely to bind to metals in protein receptors. You can use them in Glide when docking to a metalloprotein, and the adjusted metal state penalty is used in Glide scoring instead of the normal penalty that the ionization state would have in the absence of a metal. See the Epik User Manual, section 4.3, on Structural Adjustment for Metal Binding.

Keywords: Maestro

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