[gmx-users] growing ligands in binding pockets

[Anton Feenstra]

jxs818 at bham.ac.uk wrote:
> Hi All, 
> I have an occluded ligand binding site, which is located in 
> a protein model. If it is possible I would like to "grow" 
> the ligand in the binding pocket so that at time 0 the 
> ligand binding site is 0% occupied and at time x the ligand 
> binding site is 100% occupied. It sounds like FEP (i think)
> but i dont know anything about this, so I thought I had 
> better check before going ahead.

Yep, that is FEP. You'll also need 'soft-core' potentials, I'm not sure
if they were already implemented in the lastest release version.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
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|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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