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Article ID: 913 - Last Modified: May 1, 2012

In my Glide docking calculations, benzofuran was given a cis conformation, rather than trans. How can I get the correct conformation?

This can happen if you are using the OPLS_2001 force field, which does not have parameters for this kind of structure. Instead, you should use the OPLS_2005 force field, which gives the correct conformation in Glide docking. OPLS_2005 is the default force field as of Suite 2011.

Keywords: Glide, trans conformation, docking, ligand

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