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