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PostPosted: Mon Oct 26, 2009 10:50 pm 
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Joined: Thu Apr 16, 2009 7:31 pm
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ISTR, that introducing torsion constraints has been reported to be "inefficient" for ligands. Are the prospects any better for flexible residues? I am thinking of using the gausstorcon keyword to restrain some sidechain torsions to be near those of certain rotamers (and/or near experimentally observed conformations). The idea here is to let the GA search through a handfull of likely sidechain conformations rather than the entire conformational space. I realize that I probably can't restrict the conformations to just a simple set of rotamers since the gaussian constraints are applied to single torsions independently but, still, I think it may be possible to dramatically reduce the search space for a sidechain. Does anyone have any experience with such an approach? Would the overhead be great enough to make the relaxed complex method a cheaper alternative?



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Translated by MaĆ«l Soucaze © 2009