And if it is the case, then that means the results of MMPBSA are not valid?
What do you think maybe the problem? For getting improved and better
results, do we need to change the dielectric constant value?
(The solvation term is non-zero)
Best regards,
Asma
On Wed, Nov 11, 2015 at 9:33 PM, Jason Swails <jason.swails.gmail.com>
wrote:
> Not to completely cancel, but many of the interactions present in the bound
> complex are also present in the unbound receptor and ligand. It should
> differ *only* in the receptor<->ligand and non-pairwise-additive
> interactions (i.e., the solvation term).
>
> HTH,
> Jason
>
> On Wed, Nov 11, 2015 at 11:22 AM, Asma Abro 28-FBAS/MSBI/F09 <
> asma.msbi28.iiu.edu.pk> wrote:
>
> > Hi all,
> >
> > Is it normal if after MMPB/GBSA calculation, electrostatic energy (EEL)
> > contribution is cancelled out between ligand, receptor and complex? (same
> > as internal energy is cancelled)
> >
> > Best regards,
> > Asma
> > _______________________________________________
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> > AMBER.ambermd.org
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> >
>
>
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
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> AMBER.ambermd.org
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>
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Received on Wed Nov 11 2015 - 09:00:05 PST
