Granular Security for a Science Gateway in Structural Bioinformatics. - Sandra Gesing; Richard Grunzke; Ákos Balaskó; Georg Birkenheuer; Dirk Blunk; Sebastian Breuers; André Brinkmann; Gregor Fels; Sonja Herres-Pawlis; Péter Kacsuk; Miklos Kozlovszky; Jens Krüger 002; et al. (IWSG-Life, 2011)

Molecular simulation grid. - Jens Krüger 002; Georg Birkenheuer; Dirk Blunk; Sebastian Breuers; André Brinkmann; Gregor Fels; Sandra Gesing; Richard Grunzke; Oliver Kohlbacher; Nico Kruber; Ulrich Lang 002; Lars Packschies; et al. (J. Cheminformatics, 2011)

MoSGrid - a molecular simulation grid as a new tool in computational chemistry, biology and material science. - Georg Birkenheuer; Dirk Blunk; Sebastian Breuers; André Brinkmann; Ines dos Santos Vieira; Gregor Fels; Sandra Gesing; Richard Grunzke; Sonja Herres-Pawlis; Oliver Kohlbacher; Nico Kruber; Jens Krüger 002; et al. (J. Cheminformatics, 2011)

Workflow-enhanced conformational analysis of guanidine zinc complexes via a science gateway. - Sonja Herres-Pawlis; Georg Birkenheuer; André Brinkmann; Sandra Gesing; Richard Grunzke; René Jäkel; Oliver Kohlbacher; Jens Krüger 002; Ines dos Santos Vieira (HealthGrid, 2012)

A Single Sign-On Infrastructure for Science Gateways on a Use Case for Structural Bioinformatics. - Sandra Gesing; Richard Grunzke; Jens Krüger 002; Georg Birkenheuer; Martin Wewior; Patrick Schäfer 001; Bernd Schuller; Johannes Schuster; Sonja Herres-Pawlis; Sebastian Breuers; Ákos Balaskó; Miklos Kozlovszky; et al. (J. Grid Comput., 2012)

MoSGrid: efficient data management and a standardized data exchange format for molecular simulations in a grid environment. - Georg Birkenheuer; Dirk Blunk; Sebastian Breuers; André Brinkmann; Ines dos Santos Vieira; Gregor Fels; Sandra Gesing; Richard Grunzke; Sonja Herres-Pawlis; Oliver Kohlbacher; Jens Krüger 002; Ulrich Lang 002; et al. (J. Cheminformatics, 2012)

User-friendly metaworkflows in quantum chemistry. - Sonja Herres-Pawlis; Alexander Hoffmann; Sandra Gesing; Luis de la Garza; Jens Krüger 002; Richard Grunzke (CLUSTER, 2013)

User-Friendly Workflows in Quantum Chemistry. - Sonja Herres-Pawlis; Alexander Hoffmann; Sandra Gesing; Jens Krüger 002; Ákos Balaskó; Péter Kacsuk; Richard Grunzke; Georg Birkenheuer; Lars Packschies (IWSG, 2013)

Orbital analysis of Oxo and Peroxo Dicopper Complexes via Quantum Chemical Workflows in MoSGrid. - Sonja Herres-Pawlis; Alexander Hoffmann; Richard Grunzke; Lars Packschies (IWSG, 2013)

The MoSGrid - e-science gateway: molecular simulations in a distributed computing environment. - Lars Packschies; Georg Birkenheuer; Dirk Blunk; Sebastian Breuers; André Brinkmann; Ines dos Santos Vieira; Gregor Fels; Sandra Gesing; Richard Grunzke; Sonja Herres-Pawlis; Oliver Kohlbacher; Jens Krüger 002; et al. (J. Cheminformatics, 2013)

Molecular Simulation Grid (MosGrid): A Science Gateway Tailored to the Molecular Simulation Community. - Sandra Gesing; Jens Krüger 002; Richard Grunzke; Luis de la Garza; Sonja Herres-Pawlis; Alexander Hoffmann (Science Gateways for Distributed Computing Infrastructures, 2014)

Towards Generic Metadata Management in Distributed Science Gateway Infrastructures. - Richard Grunzke; René Jäkel; Wolfgang E. Nagel; Sandra Gesing (CCGRID, 2014)

Architectural Implications for Exascale based on Big Data Workflow Requirements. - René Jäkel; Ralph Müller-Pfefferkorn; Michael Kluge; Richard Grunzke; Wolfgang E. Nagel (High Performance Computing Workshop, 2014)

Expansion of Quantum Chemical Metadata for Workflows in the MoSGrid Science Gateway. - Sonja Herres-Pawlis; Alexander Hoffmann; Luis de la Garza; Jens Krüger 002; Richard Grunzke (IWSG, 2014)

Meta-Metaworkflows for Combining Quantum Chemistry and Molecular Dynamics in the MoSGrid Science Gateway. - Sonja Herres-Pawlis; Alexander Hoffmann; Luis de la Garza; Jens Krüger 002; Sandra Gesing; Richard Grunzke; Wolfgang E. Nagel; Gábor Terstyánszky; Noam Weingarten (IWSG, 2014)

Device-Driven Metadata Management Solutions for Scientific Big Data Use Cases. - Richard Grunzke; Jürgen Hesser; Jürgen Starek; Nick Kepper; Sandra Gesing; Marcus Hardt; Volker Hartmann; Stephan Kindermann; Jan Potthoff; Michael Hausmann; Ralph Müller-Pfefferkorn; René Jäkel (PDP, 2014)

Standards-based metadata management for molecular simulations. - Richard Grunzke; Sebastian Breuers; Sandra Gesing; Sonja Herres-Pawlis; Martin Kruse; Dirk Blunk; Luis de la Garza; Lars Packschies; Patrick Schäfer 001; Charlotta Schärfe; Tobias Schlemmer; Thomas Steinke 001; et al. (Concurr. Comput. Pract. Exp., 2014)

Insights into the influence of dispersion correction in the theoretical treatment of guanidine-quinoline copper(I) complexes. - Alexander Hoffmann; Richard Grunzke; Sonja Herres-Pawlis (J. Comput. Chem., 2014)

Managing Complexity in Distributed Data Life Cycles Enhancing Scientific Discovery. - Richard Grunzke; Alvaro Aguilera; Wolfgang E. Nagel; Jens Krüger 002; Sonja Herres-Pawlis; Alexander Hoffmann; Sandra Gesing (e-Science, 2015)

Enhanced Usability of Managing Workflows in an Industrial Data Gateway. - Gary A. McGilvary; Malcolm P. Atkinson 001; Sandra Gesing; Alvaro Aguilera; Richard Grunzke; Eva Sciacca (e-Science, 2015)

Science gateways - leveraging modeling and simulations in HPC infrastructures via increased usability. - Sandra Gesing; Rion Dooley; Marlon E. Pierce; Jens Krüger 002; Richard Grunzke; Sonja Herres-Pawlis; Alexander Hoffmann (HPCS, 2015)

Quantum chemical meta-workflows in MoSGrid. - Sonja Herres-Pawlis; Alexander Hoffmann; Ákos Balaskó; Péter Kacsuk; Georg Birkenheuer; André Brinkmann; Luis de la Garza; Jens Krüger 002; Sandra Gesing; Richard Grunzke; Gábor Terstyánszky; Noam Weingarten (Concurr. Comput. Pract. Exp., 2015)

Seamless HPC Integration of Data-Intensive KNIME Workflows via UNICORE. - Richard Grunzke; Florian Jug; Bernd Schuller; René Jäkel; Gene Myers; Wolfgang E. Nagel (Euro-Par Workshops, 2016)

UNICORE 7 - Middleware services for distributed and federated computing. - Krzysztof Benedyczak; Bernd Schuller; Maria Petrova-El Sayed; Jedrzej Rybicki; Richard Grunzke (HPCS, 2016)

UniProv: A Flexible Provenance Tracking System for UNICORE. - André Giesler; Myriam Czekala; Björn Hagemeier; Richard Grunzke (JHPCS, 2016)

Advancing a Gateway Infrastructure for Wind Turbine Data Analysis. - Alvaro Aguilera; Richard Grunzke; Dirk Habich; Johannes Luong; Dirk Schollbach; Ulf Markwardt; Jochen Garcke (J. Grid Comput., 2016)

Using Science Gateways for Bridging the Differences between Research Infrastructures. - Sandra Gesing; Jens Krüger 002; Richard Grunzke; Sonja Herres-Pawlis; Alexander Hoffmann (J. Grid Comput., 2016)

Multi-level meta-workflows: new concept for regularly occurring tasks in quantum chemistry. - Junaid Arshad; Alexander Hoffmann; Sandra Gesing; Richard Grunzke; Jens Krüger 002; Tamás Kiss; Sonja Herres-Pawlis; Gábor Terstyánszky (J. Cheminformatics, 2016)

Generic Metadata Handling in Scientific Data Life Cycles. - Richard Grunzke (2016)

Maintaining a Science Gateway - Lessons Learned from MoSGrid. - Lukas Zimmermann; Richard Grunzke; Jens Krüger 002 (HICSS, 2017)

Design Evaluation of a Performance Analysis Trace Repository. - Richard Grunzke; Maximilian Neumann; Thomas Ilsche; Volker Hartmann; Thomas Jejkal; Rainer Stotzka; Andreas Knüpfer; Wolfgang E. Nagel (ICCS, 2017)

Metadata Management in the MoSGrid Science Gateway - Evaluation and the Expansion of Quantum Chemistry Support. - Richard Grunzke; Jens Krüger 002; René Jäkel; Wolfgang E. Nagel; Sonja Herres-Pawlis; Alexander Hoffmann (J. Grid Comput., 2017)

Towards a metadata-driven multi-community research data management service. - Richard Grunzke; Volker Hartmann; Thomas Jejkal; Ajinkya Prabhune; Hendrik Herold; Aline Deicke; Alexander Hoffmann; Torsten Schrade; Gotthard Meinel; Sonja Herres-Pawlis; Rainer Stotzka; Wolfgang E. Nagel (PeerJ Prepr., 2017)

Challenges in Creating a Sustainable Generic Research Data Infrastructure. - Richard Grunzke; Ralph Müller-Pfefferkorn; Wolfgang E. Nagel; Tobias Adolph; Christoph Biardzki; Anton Frank; Arndt Bode; Anastasia Kazakova; Fidan Limani; Atif Latif; Anja Busch; Timo Borst; et al. (Softwaretechnik-Trends, 2017)

Performance Evaluation of the Metadata-Driven MASi Research Data Management Repository Service. - Richard Grunzke; Volker Hartmann; Thomas Jejkal; Helen Kollai; Christiane Dressler; Julia Dolhoff; Julia Stanek; Hendrik Herold; Alexander Hoffmann; Ralph Müller-Pfefferkorn; Torsten Schrade; Sonja Herres-Pawlis; et al. (PDP, 2018)

Gathering requirements for advancing simulations in HPC infrastructures via science gateways. - Sandra Gesing; Rion Dooley; Marlon E. Pierce; Jens Krüger 002; Richard Grunzke; Sonja Herres-Pawlis; Alexander Hoffmann (Future Gener. Comput. Syst., 2018)

The MASi repository service - Comprehensive, metadata-driven and multi-community research data management. - Richard Grunzke; Volker Hartmann; Thomas Jejkal; Helen Kollai; Ajinkya Prabhune; Hendrik Herold; Aline Deicke; Christiane Dressler; Julia Dolhoff; Julia Stanek; Alexander Hoffmann; Ralph Müller-Pfefferkorn; et al. (Future Gener. Comput. Syst., 2019)