The Molecular Graphics Laboratory Forum

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?

Thanks,

Mark