[AMBER] binding free energy by MM_PBSA

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From: Shuang Ding <sd517.nyu.edu>
Date: Mon, 22 Nov 2010 16:02:33 -0500

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 - 13:30:02 PST