Dear Amber users,
I calculate binding free energies of a series of ligand-protein complexes
using MM-PBSA, and the results show that the electrostatic energy
components (Δ*E*ELE) were positive for all complexes, while the polar
energies of desolvation (Δ*E*PBCAL) were all negative.
Please, what can be inferred from the data.
Previously I did the MM-PBSA calculation for different ligand-protein
complexes, and the electrostatic energy components were all negatives,
while the polar energies of desolvation were all positives.
Thanks.
Best regards,
Nadaafiva
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Received on Thu May 19 2016 - 02:30:06 PDT
