> Dear All,
>
> I have done MM-GBSA calculation 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.............................................-32
>
> However, when I sum up all the TGBTOT from residue1 to residue500. I found the energy sum is about -30. In addition, I found the drug has TGBTOT value 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) equals to -30 (from residue 1 to 500) plus -32 (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 - 09:00:04 PST
