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Article ID: 189 - Last Modified: December 4, 2010

Why is there a a partial charge cut-off for scaling the van der Waals radii in docking?

This is to ensure that only the non-polar atoms are scaled, as scaling the radii of polar atoms has a deteriorating effect on the calculation of accurate hydrogen bonds between the receptor and the ligand.

Keywords: van der Waals radii, soft docking, hydrogen bonds, polar, non-polar, Maestro

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