[phenixbb] workshop abstract
Tom Terwilliger
terwilliger at lanl.gov
Tue Feb 19 09:59:34 PST 2008
Hi Peter he is an abstract for my talk.
Thanks!
-Tom T
Phenix Wizards -- Automation of the Structure Determination Process
The PHENIX Wizards allow automation of major
steps in the structure determination process. The
Wizards carry out decision-making, provide
suggestions for the user, and form a flexible
environment for investigating alternative
strategies for structure determination.
New algorithms available in PHENIX include a
Iterative-build OMIT procedure for prevention of
model bias and ligand identification in electron
density maps. The PHENIX AutoBuild Wizard can
carry out iterative model-building, density
modification and refinement to improve the
quality of models at resolutions as low as 3
Å. Electron density maps calculated using an
atomic model can be affected by model bias
introduced during refinement of the model. We
have developed a Iterative-build OMIT procedure
that prevents model bias in iterative procedures
for model-building and refinement while producing
a high-quality electron-density map. The PHENIX
LigandFit automated ligand-fitting Wizard can fit
flexible ligands into an electron density map.
The Wizard can identify unknown ligands by
comparing a set of potential ligands to the map
and finding the one that fits the density most closely.
Thomas C. Terwilliger
Mail Stop M888
Los Alamos National Laboratory
Los Alamos, NM 87545
Tel: 505-667-0072 email: terwilliger at LANL.gov
Fax: 505-665-3024 SOLVE web site: http://solve.lanl.gov
PHENIX web site: http:www.phenix-online.org
ISFI Integrated Center for Structure and Function
Innovation web site: http://techcenter.mbi.ucla.edu
TB Structural Genomics Consortium web site: http://www.doe-mbi.ucla.edu/TB
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