AMBER Archive (2005)

Subject: Re: AMBER: MM_PBSA question

From: David A. Case (case_at_scripps.edu)
Date: Thu Nov 24 2005 - 12:25:56 CST


On Thu, Nov 24, 2005, Tiziano Tuccinardi wrote:

> Is it possible to compare the binding free energy of two ligands with a
> different total charge using the MM_PBSA or the MM_GBSA method?

Yes. However, the expected accuracy is probably less, since there is less
cancelation of error than in the case of a comparison of two ligands of the
same change.

...dac

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