Challenges and Modifications for Creating a MoSGrid Science Gateway for US and European Infrastructures
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Richard Grunzke | Sandra Gesing | Alexander Hoffmann | Jens Krüger | Sonja Herres-Pawlis | Jens Krüger | S. Herres‐Pawlis | S. Gesing | Richard Grunzke | A. Hoffmann
[1] Eugenio Cesario,et al. The XtreemFS architecture—a case for object-based file systems in Grids , 2008, VLDB 2008.
[2] David J. Scott,et al. UltraScan - A Comprehensive Data Analysis Software Package for Analytical Ultracentrifugation Experiments , 2005 .
[3] John B. O. Mitchell,et al. Predicting the mechanism of phospholipidosis , 2012, Journal of Cheminformatics.
[4] Frank B. Schmuck,et al. GPFS: A Shared-Disk File System for Large Computing Clusters , 2002, FAST.
[5] Richard Grunzke,et al. Towards Generic Metadata Management in Distributed Science Gateway Infrastructures , 2014, 2014 14th IEEE/ACM International Symposium on Cluster, Cloud and Grid Computing.
[6] Peter Honeyman,et al. PNFS and linux: Working towards a heterogeneous future , 2007 .
[7] Hans-Peter Lenhof,et al. Ballaxy: Web Services for Structural Bioinformatics , 2015, Bioinform..
[8] Thomas Steinke,et al. A Single Sign-On Infrastructure for Science Gateways on a Use Case for Structural Bioinformatics , 2012, Journal of Grid Computing.
[9] Sabine C. Mueller,et al. BALL - biochemical algorithms library 1.3 , 2010, BMC Bioinformatics.
[10] Alexander Hoffmann,et al. Geometrical and optical benchmarking of copper(II) guanidine–quinoline complexes: Insights from TD‐DFT and many‐body perturbation theory (part II) , 2014, J. Comput. Chem..
[11] Björn Hagemeier,et al. UNICORE 6 — Recent and Future Advancements , 2010, Ann. des Télécommunications.
[12] Richard Grunzke,et al. Insights into the influence of dispersion correction in the theoretical treatment of guanidine‐quinoline copper(I) complexes , 2014, J. Comput. Chem..
[13] Chris Morley,et al. Open Babel: An open chemical toolbox , 2011, J. Cheminformatics.
[14] Betty Landesman. Seeing Standards: A Visualization of the Metadata Universe http://www.dlib.indiana.edu/~jenlrile/metadatamap/ , 2011 .
[15] Peter M. Kasson,et al. GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit , 2013, Bioinform..
[16] Ian T. Foster. Globus Toolkit Version 4: Software for Service-Oriented Systems , 2005, NPC.
[17] A. D. Meglio,et al. Programming the Grid with gLite , 2006 .
[18] Oliver Kohlbacher. CADDSuite – a workflow-enabled suite of open-source tools for drug discovery , 2012, Journal of Cheminformatics.
[19] Gábor Terstyánszky,et al. Meta-Metaworkflows for Combining Quantum Chemistry and Molecular Dynamics in the MoSGrid Science Gateway , 2014, 2014 6th International Workshop on Science Gateways.
[20] Andrew S. Grimshaw,et al. Genesis II - Standards Based Grid Computing , 2007, Seventh IEEE International Symposium on Cluster Computing and the Grid (CCGrid '07).
[21] Tjerk P. Straatsma,et al. NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations , 2010, Comput. Phys. Commun..
[22] Patrick Fuhrmann. dCache, the Commodity Cache , 2004, MSST.
[23] Reagan Moore,et al. iRODS Primer: Integrated Rule-Oriented Data System , 2010, iRODS Primer.
[24] Miklós Kozlovszky,et al. WS-PGRADE/gUSE Generic DCI Gateway Framework for a Large Variety of User Communities , 2012, Journal of Grid Computing.
[25] Gábor Terstyánszky,et al. Quantum chemical meta‐workflows in MoSGrid , 2015, Concurr. Comput. Pract. Exp..
[26] Thomas Steinke,et al. The MoSGrid Science Gateway - A Complete Solution for Molecular Simulations. , 2014, Journal of chemical theory and computation.
[27] Thomas Steinke,et al. Standards‐based metadata management for molecular simulations , 2014, Concurr. Comput. Pract. Exp..
[28] Liwei Li,et al. BioDrugScreen: a computational drug design resource for ranking molecules docked to the human proteome , 2009, Nucleic Acids Res..
[29] Sonja Herres-Pawlis,et al. Geometrical and optical benchmarking of copper guanidine–quinoline complexes: Insights from TD‐DFT and many‐body perturbation theory† , 2014, J. Comput. Chem..
[30] Alexander D. MacKerell,et al. CHARMM-GUI PDB manipulator for advanced modeling and simulations of proteins containing nonstandard residues. , 2014, Advances in protein chemistry and structural biology.
[31] Thomas Lengauer,et al. A fast flexible docking method using an incremental construction algorithm. , 1996, Journal of molecular biology.
[32] Arthur J. Olson,et al. AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading , 2009, J. Comput. Chem..
[33] Eugenio Cesario,et al. The XtreemFS architecture—a case for object‐based file systems in Grids , 2008, Concurr. Comput. Pract. Exp..