Hi Andreas
Without the x-ray data, phenix.pdbtools might do this
(http://www.phenix-online.org/version_docs/dev-712/pdbtools.htm)
From the website:
"[phenix.pdbtools can] Perform model geometry regularization. Minimize
geometry target to idealize bond lenghths, bond angles, planarities,
chiralities, dihedrals, and non-bonded interactions."
Try to specify to only optimize/minimize a selected part of the model
(i.e. your point mutation and the residues around it).
An alternative could be to re-refine the point-mutant model using the
original x-ray data if you have access to it. Since you are making only
a minor change it should work just fine ("quickly and dirtily" as asked
for :)).
hth
-Bjørn
--
Bjørn Panyella Pedersen
Macromolecular Structure Group
Dept. of Biochemistry and Biophysics
University of California, San Francisco
On 2011-05-12 08:35, Andreas Förster wrote:
Hey all,
I would like to introduce point mutations in a structure and quickly
(and dirtily) minimize the new residue. (Best rotamer dependent on local
environment, or the like.) What are simple approaches that don't involve
VMD/NAMD or some such overkill.
Thanks.
Andreas
