You can't really do this without including the bond energy.
On Nov 22, 2010 3:03 PM, "Shuang Ding" <sd517.nyu.edu> wrote:
Hi everyone,
There are lots of applications for calculating protein and ligand binding
free energy by MM_PBSA. I want to calculate the binding free energy of the
DNA duplex with a covalent bonded small molecule. How to use MM_PBSA to
calculate the binding free energy involving a covalent bond formation? Any
suggestion is greatly appreciated.
Many thanks,
Shuang
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Received on Mon Nov 22 2010 - 13:30:04 PST
