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 Post subject: Energy Minimisation
PostPosted: Wed Aug 05, 2009 3:47 pm 
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Joined: Wed Aug 05, 2009 3:38 pm
Posts: 2
Hey guys,

I have done a manual fitting of a substrate into the active site of a particular enzyme.

I would like now to keep fixed part of the subtrate and run a more or less simple docking
or energy minimisation.

It seems I have successfully run the tutorial docking that comes with ADT, and some very
crap docking with this particular substrate (the substrate keeps coming out of the pocket
every time I do a run).

Can anyone please give me a tip on how to fix certain atoms of the ligand whilst keep the
torsions free?

Many thanks

Eucaria


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