Re: [AMBER] strategies to speed up MM/GBSA screening

From: Thomas Evangelidis <>
Date: Thu, 14 Jul 2016 16:29:12 +0200

‚ÄčThank you Jason and Carlos for your thorough explanation! I am sure this
thread will help other people understand better how GB simulations work.

In drug design the reviewers don't care if you could produce the correct
docking poses (most of which are unknown anyway) or calculate accurate free
energies of the thousands of compounds that you screened. They only care if
you could increase the enrichment factor. Leaving only the binding pocket
residues flexible is one of the usual tricks to achieve that. The reason
why it works is outside the scope of this thread :)
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Received on Thu Jul 14 2016 - 07:30:02 PDT
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