[gmx-users] growing ligands in binding pockets
feenstra at chem.vu.nl
Mon Aug 25 08:49:01 CEST 2003
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.
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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| | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/ |
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