Hi all,
I'm calculating the binding energy of a protein with a nonpolar ligand using
MMPBSA, the results that I obtained are as follows:
ELE -27.41 3.62
VDW -52.37 2.66
INT 0.00 0.00
GAS -79.78 4.73
PBSUR -3.37 0.22
PBCAL -573.75 28.49
PBSOL -577.12 28.40
PBELE -601.16 27.46
PBTOT -656.90 26.82
I also performed entropy calculation using nmode, which results in an entropy
contribution of around -5 kcal/mol (T=298) If that's the case, the overall
absolute binding energy amounts to -650 kcal/mol,which is obviously
non-physical. Is there any obvious anormaly in my PB results? Any
suggestions/advice will be more than welcome.
Thanks,
Sishi.
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Received on Sat Feb 04 2006 - 06:10:08 PST
