AMBER Archive (2005)

Subject: AMBER: Error limits of TI and MM_PBSA methods

From: Nelson Fonseca (nfonseca_at_dq.ua.pt)
Date: Tue Mar 08 2005 - 10:54:42 CST


Experience is what you get when you don't get what you
want.

                      -- Dan Stanford--

Dear list,

Im interested in performing a free energy calculation
using both TI and MM_PBSA in a host:guest system. The
experimental association constants between the guests and
the same host are in the range of 0.7 kcal/mol.
Its reliable to use SANDER TI or MM_PBSA to reproduce the
experimental free energy difference? What are the limits
of the numerical estimation of free energy with TI and
MM_PBSA?

Thanks to all in advance

Regards

Nelson Fonseca
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