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Re: scoring models against X-ray data


In case of loop modeling you need to identify the region(s) where you
want to apply it, but after that -because it is an ab initio approach-
all the generated models are individually optimized samples. Probably
that is what you are looking for.
It is automatic, beside identifying the segment, you do not need to do
anything else.


Karsten Suhre wrote:
> Hi!
> I am looking for a simple method to score a model from Modeller directly
> against raw experimental cristallography data. The idea is to use models from
> Modeller for molecular replacement in borderline situations - that is in
> situations where the standard cristallographers molecular replacement tools
> fail. Thus, the method should be automatic and not require hand-tuning, so
> that I can generate lots of different models (e.g. based on different loop
> refinement parameters) until I find one that does the trick. Do you know
> about someone who already tried this.
> Thank you very much,
> kind regards, Karsten.
> --
> Karsten Suhre
> Information Genetique & Structurale
> UMR CNRS 1889
> 31, chemin Joseph Aiguier
> F-13402 Marseille Cedex 20
> ">mailto:
> http://igs-server.cnrs-mrs.fr/~suhre

Andras Fiser, PhD            # phone: (212) 327 7216
The Rockefeller University   # fax:   (212) 327 7540 
Box 270, 1230 York Avenue    # e-mail:
New York, NY 10021-6399, USA # http://salilab.org/~andras