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000111914 084__ $$2WoS$$aBiochemical Research Methods
000111914 084__ $$2WoS$$aBiochemistry & Molecular Biology
000111914 084__ $$2WoS$$aBiophysics
000111914 084__ $$2WoS$$aCrystallography
000111914 1001_ $$0P:(DE-HGF)0$$aO'Donovan, D.J.$$b0
000111914 245__ $$aA grid-enabled web service for low-resolution crystal structure refinement
000111914 260__ $$aCopenhagen$$bMunksgaard$$c2012
000111914 300__ $$a261 - 267
000111914 3367_ $$0PUB:(DE-HGF)16$$2PUB:(DE-HGF)$$aJournal Article
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000111914 440_0 $$056$$aActa Crystallographica D$$v68$$x0907-4449$$y3
000111914 500__ $$3POF3_Assignment on 2016-02-29
000111914 520__ $$aDeformable 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.
000111914 536__ $$0G:(DE-Juel1)FUEK409$$2G:(DE-HGF)$$aFunktion und Dysfunktion des Nervensystems$$cP33$$x0
000111914 536__ $$0G:(DE-Juel1)FUEK505$$2G:(DE-HGF)$$aBioSoft: Makromolekulare Systeme und biologische Informationsverarbeitung$$cP45$$x1
000111914 588__ $$aDataset connected to Web of Science, Pubmed
000111914 650_2 $$2MeSH$$aComputational Biology: methods
000111914 650_2 $$2MeSH$$aComputer Systems
000111914 650_2 $$2MeSH$$aCrystallography, X-Ray: methods
000111914 650_2 $$2MeSH$$aInternet
000111914 650_2 $$2MeSH$$aSoftware
000111914 650_2 $$2MeSH$$aUser-Computer Interface
000111914 650_7 $$2WoSType$$aJ
000111914 7001_ $$0P:(DE-HGF)0$$aStokes-Rees, I.$$b1
000111914 7001_ $$0P:(DE-HGF)0$$aNam, Y.$$b2
000111914 7001_ $$0P:(DE-HGF)0$$aBlacklow, S.$$b3
000111914 7001_ $$0P:(DE-Juel1)132018$$aSchröder, G.F.$$b4$$uFZJ
000111914 7001_ $$0P:(DE-HGF)0$$aBrunger, A.T.$$b5
000111914 7001_ $$0P:(DE-HGF)0$$aSliz, P.$$b6
000111914 773__ $$0PERI:(DE-600)2020492-9$$a10.1107/S0907444912001163$$gVol. 68, p. 261 - 267$$p261 - 267$$q68<261 - 267$$tActa crystallographica / D$$v68$$x0907-4449$$y2012
000111914 8567_ $$2Pubmed Central$$uhttp://www.ncbi.nlm.nih.gov/pmc/articles/PMC3282622
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000111914 9132_ $$0G:(DE-HGF)POF3-559H$$1G:(DE-HGF)POF3-550$$2G:(DE-HGF)POF3-500$$aDE-HGF$$bKey Technologies$$lBioSoft – Fundamentals for future Technologies in the fields of Soft Matter and Life Sciences$$vAddenda$$x0
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