A Grid-Enabled Web Service for Low-Resolution Crystal Structure Refinement

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A Grid-Enabled Web Service for Low-Resolution Crystal Structure Refinement

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Title: A Grid-Enabled Web Service for Low-Resolution Crystal Structure Refinement
Author: O’Donovan, Daniel J.; Schröder, Gunnar F.; Brunger, Axel T.; Stokes-Rees, Ian; Nam, Yunsun; Blacklow, Stephen C.; Sliz, Piotr

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Citation: O’Donovan, Daniel J., Ian Stokes-Rees, Yunsun Nam, Stephen C. Blacklow, Gunnar F. Schröder, Axel T. Brunger, and Piotr Sliz. 2012. A grid-enabled web service for low-resolution crystal structure refinement. Acta Crystallographica Section D: Biological Crystallography 68(3): 261-267.
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Abstract: Deformable elastic network (DEN) restraints have proved to be a powerful tool for refining structures from low-resolution X-ray crystallographic data sets. Unfortunately, optimal refinement using DEN restraints requires extensive calculations and is often hindered by a lack of access to sufficient computational resources. The DEN web service presented here intends to provide structural biologists with access to resources for running computationally intensive DEN refinements in parallel on the Open Science Grid, the US cyberinfrastructure. Access to the grid is provided through a simple and intuitive web interface integrated into the SBGrid Science Portal. Using this portal, refinements combined with full parameter optimization that would take many thousands of hours on standard computational resources can now be completed in several hours. An example of the successful application of DEN restraints to the human Notch1 transcriptional complex using the grid resource, and summaries of all submitted refinements, are presented as justification.
Published Version: doi:10.1107/S0907444912001163
Other Sources: http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3282622/pdf/
Terms of Use: This article is made available under the terms and conditions applicable to Other Posted Material, as set forth at http://nrs.harvard.edu/urn-3:HUL.InstRepos:dash.current.terms-of-use#LAA
Citable link to this page: http://nrs.harvard.edu/urn-3:HUL.InstRepos:8609127
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