[AMBER] Query about residue decomposition energy

From: Kshatresh Dutta Dubey <kshatresh.gmail.com>
Date: Fri, 22 Nov 2013 16:28:41 +0530

Dear all,

I am using residue residue energy decomposition for protein-peptide complex
using GB method, MMPBSA.py, Amber12. My GB variables are -

&gb
     igb=5, saltcon=0.150,
/

For some residue pairs say, ASP-ARG, GLU-ARG, the total delta G is
~12.kcal/mol. Though, these are charged residues and may show large
interaction energy but still ~12 kcal/mol for single residue pair seems to
be very high. I am curious to know the validity of this energy value. I
will deeply appreciate all suggestions.

Regards
Kshatresh 
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Received on Fri Nov 22 2013 - 03:00:03 PST
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