AMBER: Error limits of TI and MM_PBSA methods

From: Nelson Fonseca <>
Date: Tue, 08 Mar 2005 16:54:42 +0000

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

                      -- 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

Thanks to all in advance


Nelson Fonseca
The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Tue Mar 08 2005 - 17:53:00 PST
Custom Search