Article ID: 1487 - Last Modified: June 6, 2011
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.
#742: Wouldn't it be better to have the Schrödinger fragment library available in two versions: one version that is pr...
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