The MoSGrid science gateway–a complete solution for molecular simulations J Krüger, R Grunzke, S Gesing, S Breuers, A Brinkmann, L de la Garza, ... Journal of Chemical Theory and Computation 10 (6), 2232-2245, 2014 | 87 | 2014 |
Insights into the influence of dispersion correction in the theoretical treatment of guanidine‐quinoline copper (I) complexes A Hoffmann, R Grunzke, S Herres‐Pawlis Journal of Computational Chemistry 35 (27), 1943-1950, 2014 | 65 | 2014 |
A single sign-on infrastructure for science gateways on a use case for structural bioinformatics S Gesing, R Grunzke, J Krüger, G Birkenheuer, M Wewior, P Schäfer, ... Journal of Grid Computing 10, 769-790, 2012 | 55 | 2012 |
Standards‐based metadata management for molecular simulations R Grunzke, S Breuers, S Gesing, S Herres‐Pawlis, M Kruse, D Blunk, ... Concurrency and Computation: Practice and Experience 26 (10), 1744-1759, 2014 | 36 | 2014 |
Copper Guanidinoquinoline Complexes as Entatic State Models of Electron‐Transfer Proteins J Stanek, N Sackers, F Fink, M Paul, L Peters, R Grunzke, A Hoffmann, ... Chemistry–A European Journal 23 (62), 15738-15745, 2017 | 33 | 2017 |
UNICORE 7—Middleware services for distributed and federated computing K Benedyczak, B Schuller, M Petrova-El Sayed, J Rybicki, R Grunzke 2016 International Conference on High Performance Computing & Simulation …, 2016 | 32 | 2016 |
The MASi repository service—Comprehensive, metadata-driven and multi-community research data management R Grunzke, V Hartmann, T Jejkal, H Kollai, A Prabhune, H Herold, ... Future Generation Computer Systems 94, 879-894, 2019 | 25 | 2019 |
Quantum chemical meta‐workflows in MoSGrid S Herres‐Pawlis, A Hoffmann, Á Balaskó, P Kacsuk, G Birkenheuer, ... Concurrency and Computation: Practice and Experience 27 (2), 344-357, 2015 | 23 | 2015 |
Challenges in creating a sustainable generic research data infrastructure R Grunzke, R Müller-Pfefferkorn, WE Nagel, T Adolph, C Biardzki, A Frank, ... Gesellschaft für Informatik eV, Fachgruppe PARS, 2017 | 19 | 2017 |
Managing complexity in distributed Data Life Cycles enhancing scientific discovery R Grunzke, A Aguilera, WE Nagel, J Krüger, S Herres-Pawlis, A Hoffmann, ... 2015 IEEE 11th International Conference on e-Science, 371-380, 2015 | 18 | 2015 |
Gathering requirements for advancing simulations in HPC infrastructures via science gateways S Gesing, R Dooley, M Pierce, J Krüger, R Grunzke, S Herres-Pawlis, ... Future Generation Computer Systems 82, 544-554, 2018 | 16 | 2018 |
Using science gateways for bridging the differences between research infrastructures S Gesing, J Krüger, R Grunzke, S Herres-Pawlis, A Hoffmann Journal of Grid Computing 14, 545-557, 2016 | 16 | 2016 |
Device-driven metadata management solutions for scientific big data use cases R Grunzke, J Hesser, J Starek, N Kepper, S Gesing, M Hardt, V Hartmann, ... 2014 22nd Euromicro International Conference on Parallel, Distributed, and …, 2014 | 13 | 2014 |
A Data Driven Science Gateway for Computational Workflows R Grunzke, G Birkenheuer, D Blunk, S Breuers, A Brinkmann, S Gesing, ... UNICORE Summit 2012 Proceedings, 35-49, 2012 | 13 | 2012 |
Advancing a gateway infrastructure for wind turbine data analysis A Aguilera, R Grunzke, D Habich, J Luong, D Schollbach, U Markwardt, ... Journal of Grid Computing 14, 499-514, 2016 | 11 | 2016 |
Portals and web-based resources for virtual screening J Krueger, P Thiel, I Merelli, R Grunzke, S Gesing Current Drug Targets 17 (14), 1649-1660, 2016 | 11 | 2016 |
Performance studies on distributed virtual screening J Krüger, R Grunzke, S Herres-Pawlis, A Hoffmann, L de la Garza, ... BioMed Research International 2014 (1), 624024, 2014 | 11 | 2014 |
Data oriented processing in UNICORE B Schuller, R Grunzke, A Giesler UNICORE Summit, 1-6, 2013 | 11 | 2013 |
User-friendly workflows in quantum chemistry S Herres-Pawlis, A Hoffmann, A Balasko, P Kacsuk, G Birkenheuer, ... | 11 | 2013 |
Workflow-enhanced conformational analysis of guanidine zinc complexes via a science gateway S Herres-Pawlis, G Birkenheuer, A Brinkmann, S Gesing, R Grunzke, ... HealthGrid Applications and Technologies Meet Science Gateways for Life …, 2012 | 11 | 2012 |