[AMBER] How to assess mutant-induced instability with MM-GBSA

From: Matthew Guberman-Pfeffer <matthew.guberman-pfeffer.uconn.edu>
Date: Fri, 19 Mar 2021 16:49:37 -0400

Dear Amber Community,

To quantify the change in stability with MM-GBSA, would you run two separate calculations, each time only specifying the topology and trajectory for the complex (wild type or mutated system), and then take the difference in the reported free energies?

That was my impression forms the manual, but if someone can confirm/correct it, I would be very grateful.

Best regards,
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Received on Fri Mar 19 2021 - 14:00:03 PDT
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