Hi,
computing binding free energies is a tremendously difficult issue. No
method will give you numbers that can just be used at face value.
I would say that it is not unusual to get different docking scores and
MM-PBSA (with no entropy) results. You really compute two different
quantities here, plus both methods can have results of variable quality.
So you may very well have done everything 'right' in the calculations and
still get different answers.
Kind Regards,
Thomas
Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854
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Received on Thu Jun 27 2013 - 03:00:02 PDT
