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Re: [modeller_usage] Sidechains Refinement and Symmetry definition



On 03/22/2011 11:33 AM, Giampaolo wrote:
I'm studying an homotetramer and i want to identify new sidechain
orientations on a specific helix segment without any more changes in the
protein structure of my initial pdb. So i tried the loopmodel routine:
loopmodel wasn't really designed or benchmarked for sidechain 
optimization, but what you're doing looks pretty reasonable here.
?- Is it possible to preserve the symmetry of the sidechains over all
the subunits? or...to perform a total symmetry of the models by a
post-processing step of refinement?
If you want the sidechains to be identical, it may make more sense to 
optimize a single chain, then construct the other chains by symmetry 
operations. You can apply a symmetry restraint, but it will compete with 
the loopmodel statistical potential, of course, so Modeller may not be 
able to satisfy it as well as you might want.
	Ben Webb, Modeller Caretaker
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