The Molecular Graphics Laboratory Forum

AutoDock, AutoLigand, MGLTools, Vina, PyRx and more.
It is currently Thu Apr 26, 2018 3:36 am

All times are UTC




Post new topic Reply to topic  [ 1 post ] 
Author Message
PostPosted: Mon Oct 26, 2009 10:50 pm 
Offline
Micromolar User
Micromolar User
User avatar

Joined: Thu Apr 16, 2009 7:31 pm
Posts: 48
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


Top
 Profile  
 
Display posts from previous:  Sort by  
Post new topic Reply to topic  [ 1 post ] 

All times are UTC


Who is online

Users browsing this forum: No registered users and 3 guests


You cannot post new topics in this forum
You cannot reply to topics in this forum
You cannot edit your posts in this forum
You cannot delete your posts in this forum
You cannot post attachments in this forum

Search for:
Jump to:  
cron
POWERED_BY
Translated by MaĆ«l Soucaze © 2009 phpBB.fr