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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Received on Tue Mar 08 2005 - 17:53:00 PST
