000916805 001__ 916805
000916805 005__ 20230123101910.0
000916805 0247_ $$2doi$$a10.5281/ZENODO.7436712
000916805 037__ $$aFZJ-2023-00108
000916805 041__ $$aEnglish
000916805 1001_ $$0P:(DE-Juel1)184777$$ade Bruyn, Emile$$b0$$eCorresponding author
000916805 245__ $$aSPEADI: Scalable Protein Environment Analysis for Dynamics and Ions
000916805 260__ $$c2022
000916805 3367_ $$2DCMI$$aSoftware
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000916805 3367_ $$06$$2EndNote$$aComputer Program
000916805 3367_ $$2ORCID$$aOTHER
000916805 3367_ $$2DataCite$$aSoftware
000916805 502__ $$cRWTH Aachen
000916805 520__ $$aA Python package that aims to characterise the dynamics of local chemical environments from Molecular Dynamics trajectories of proteins and other biomolecules. Documentation:  fzj-jsc.github.io/speadi/ Host repository:  gitlab.jsc.fz-juelich.de/slbio/speadi Public Mirror:  github.com/FZJ-JSC/speadi
000916805 536__ $$0G:(DE-HGF)POF4-5111$$a5111 - Domain-Specific Simulation & Data Life Cycle Labs (SDLs) and Research Groups (POF4-511)$$cPOF4-511$$fPOF IV$$x0
000916805 536__ $$0G:(DE-Juel1)HDS-LEE-20190612$$aHDS LEE - Helmholtz School for Data Science in Life, Earth and Energy (HDS LEE) (HDS-LEE-20190612)$$cHDS-LEE-20190612$$x1
000916805 588__ $$aDataset connected to DataCite
000916805 650_7 $$2Other$$aMolecular Dynamics
000916805 650_7 $$2Other$$aProtein Analysis
000916805 650_7 $$2Other$$aRDF
000916805 650_7 $$2Other$$aRadial Distribution Function
000916805 650_7 $$2Other$$aVan Hove Function
000916805 650_7 $$2Other$$aTime Resolved Radial Distribution Function
000916805 650_7 $$2Other$$aTRRDF
000916805 650_7 $$2Other$$aIntrinsically Disordered Proteins
000916805 650_7 $$2Other$$aIon Analysis
000916805 773__ $$a10.5281/ZENODO.7436712
000916805 8564_ $$ugithub.com/FZJ-JSC/speadi
000916805 909CO $$ooai:juser.fz-juelich.de:916805$$pVDB
000916805 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)184777$$aForschungszentrum Jülich$$b0$$kFZJ
000916805 9131_ $$0G:(DE-HGF)POF4-511$$1G:(DE-HGF)POF4-510$$2G:(DE-HGF)POF4-500$$3G:(DE-HGF)POF4$$4G:(DE-HGF)POF$$9G:(DE-HGF)POF4-5111$$aDE-HGF$$bKey Technologies$$lEngineering Digital Futures – Supercomputing, Data Management and Information Security for Knowledge and Action$$vEnabling Computational- & Data-Intensive Science and Engineering$$x0
000916805 9141_ $$y2022
000916805 9201_ $$0I:(DE-Juel1)JSC-20090406$$kJSC$$lJülich Supercomputing Center$$x0
000916805 980__ $$asware
000916805 980__ $$aVDB
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000916805 980__ $$aUNRESTRICTED