Dear Amber users,
I have problem with the result of MMPBSA and MMGBSA calculation.
Previously, I performed three md simulations, each consisted of a ligand
bound to the same protein. The three systems differ in ligand structures
only.
I noticed that there were significantly different results of binding
energies calculated by MMPBSA and those by MMGBSA.
The final binding energies calculated by GB were about -50 kcal/mol for
each system, while those are from PB were about +10 kcal/mol for each
system.
Please anyhelp how could these difference occured?
Best regards,
nafiva
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Received on Sat Jan 10 2015 - 20:00:02 PST
