[gmx-users] Free energy

[Justin A. Lemkul]

mohsen ramezanpour wrote:
> Dear All
> I estimated protein-ligand free energy about -300 kj
> 
> Is it logical?I think it is wrong.what do you think?

There is no way for anyone on this list to assess such things.  It sounds 
unphysical to me, but that's just a gut reaction based on nothing in particular.

> what is the range of correct value for a typical protein-ligand?

Look into the literature.  Surely you're not the first to attempt such a 
calculation.

-Justin

> protein=660 residue
> ligand=25 atom
> water=4670
> Na=118
> Cl=120
> 
> thanks in advance
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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