Binding energy = -3583.278 +/- 18.780 kJ/mol : Is it correct or wrong?

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Mahesh Samantaray

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Nov 15, 2023, 1:37:50 PM11/15/23
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Hello users,

I have a protein complex with more than 2200 residues , a ligand binding to the protein having docking score: -16 kcal/mol but the mmpbsa calculation i did for the last 50ns of the trajectories showing:

#Complex Number:    1
===============
   SUMMARY  
===============


 van der Waal energy      =         -59.822   +/-    5.049 kJ/mol

 Electrostattic energy    =       -5102.244   +/-   42.649 kJ/mol

 Polar solvation energy   =        1596.330   +/-   29.867 kJ/mol

 SASA energy              =         -16.765   +/-    0.213 kJ/mol

 SAV energy               =           0.000   +/-    0.000 kJ/mol

 WCA energy               =           0.000   +/-    0.000 kJ/mol

 Binding energy           =       -3583.278   +/-   18.780 kJ/mol

===============
    END    
===============

 " -3583.278   +/-   18.780 kJ/mol" is very odd binding energy i have ever seen for a protein ligand complex. Please help me and suggest me what is wrong here.

Thanking you

Mahesh
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