AMBER Archive (2009)

Subject: [AMBER] binding energy of multiple ligand-receptor complex

From: 欧阳德方 (ouyangdf1978_at_hotmail.com)
Date: Thu Dec 03 2009 - 04:51:17 CST

Dear all,

Now I am running MD simulation for multiple ligand-receptor complex (such as 3-4 ligand bind 1 receptor to form one complex) and want to calculate the binding energy. If it is single ligand - single receptor complex, we can use MM-PBSA method. However, I have no idea how to calculate binding energy of several ligand - single receptor complex. It is very appreciated if you can give me some ideas.

Merry Christmas!

Regards,
Ouyang
                                               
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