Dear All,
I have done MM-GBSA analysis for a protein-drug complexes.
I found the total DGtot = -60.
Then, I use the per-residue option in MM-GBSA. I found the following data in the Delta section.
residue....SINT....BINT...TINT....TGBTOT
1
..
..
..
..
500 .........................................................
drug.............................................-30
However, when I sum up all the TGBTOT from residue1 to residue500. I found the energy is about -30. I found the drug has binding eneryg of -32 too.
I am not sure if I understand correctly, is the total binding energy of a drug (read from the per-residue result page) should be -30 (from residue 1 to 500) plus -30 (from the drug).
However, I cannot quite understand why the drug could have -30 interaction energy with itself. How can I interprete the data?
Please kindly help.......
Best regards,
Catherine
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Received on Thu Dec 02 2010 - 09:00:03 PST
