[AMBER] QM/MM-MD binding energy

From: Eliac Brown <eliacbrown.yahoo.com>
Date: Sun, 26 Dec 2010 08:49:51 -0800 (PST)

Dear all
What methodology could be used to calculate the ligand-protein binding energy from QM/MM MD simulation?
I know MM-PB(GP)SA methodology, but I was wondering if there is QM/MM methodology.
I read "M.Kaukonen, P. Söderhjelm, J. Heimdal & U. Ryde, "A QM/MM-PBSA method for estimates of free energies in proteins", J. Phys. Chem. B, 2008, 112, 12537-12548"
But I don't have turbomol software, so is there any other script or software to calculate binding energy using amber10?
merry xmas


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Received on Sun Dec 26 2010 - 09:00:02 PST
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