A concise conceptual model for material data and its applications in process engineering. - Aidong Yang; Marcus Schlüter; Birgit Bayer; Jens Krüger 002; Edmund Haberstroh; Wolfgang Marquardt (Comput. Chem. Eng., 2003)

Exploring the conformational space of Vpu from HIV-1: A versatile adaptable protein. - Jens Krüger 002; Wolfgang B. Fischer (J. Comput. Chem., 2008)

Potential of Mean Force of Ion Permeation through alpha7 nAChRIon Channel. - Jens Krüger 002; Gregor Fels (IWPLS, 2009)

Enforcing SLAs in Scientific Clouds. - Oliver Niehörster; André Brinkmann; Gregor Fels; Jens Krüger 002; Jens Simon (CLUSTER, 2010)

Grid-Workflows in Molecular Science. - Georg Birkenheuer; Sebastian Breuers; André Brinkmann; Dirk Blunk; Gregor Fels; Sandra Gesing; Sonja Herres-Pawlis; Oliver Kohlbacher; Jens Krüger 002; Lars Packschies (Software Engineering (Workshops), 2010)

Ion permeation through neuronal nAChR ion channel. - Jens Krüger 002; Gregor Fels (J. Cheminformatics, 2010)

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)

Ion permeation simulations by Gromacs - an example of high performance molecular dynamics. - Jens Krüger 002; Gregor Fels (Concurr. Comput. Pract. Exp., 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)

Coarse-grained and all-atom MD simulations with Gromacs based on CELLmicrocosmos 2.2 model membranes. - Björn Sommer 001; Tim Dingersen; Christian Gamroth; André J. Heissmann; Gunther Lukat; Ralf Rotzoll; Sebastian Rubert; Alexander Schäfer; Jens Krüger 002 (J. Cheminformatics, 2011)

CELLmicrocosmos 2.2 MembraneEditor: A Modular Interactive Shape-Based Software Approach To Solve Heterogeneous Membrane Packing Problems. - Björn Sommer 001; Tim Dingersen; Christian Gamroth; Sebastian E. Schneider; Sebastian Rubert; Jens Krüger 002; Karl-Josef Dietz (J. Chem. Inf. Model., 2011)

Workshop Series IWSG-Life. - Sandra Gesing; Jens Krüger 002 (HealthGrid, 2012)

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)

Cost-Aware and SLO-Fulfilling Software as a Service. - Oliver Niehörster; André Brinkmann; Axel Keller; Christoph Kleineweber; Jens Krüger 002; Jens Simon (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)

The GMX-Plugin for the CELLmicrocosmos MembraneEditor. - Sebastian Rubert; Christian Gamroth; André J. Heissmann; Gunther Lukat; Ralf Rotzoll; Alexander Schäfer; Jens Krüger 002; Björn Sommer 001 (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)

From the Desktop to the Grid: conversion of KNIME Workflows to gUSE. - Luis de la Garza; Jens Krüger 002; Charlotta Schärfe; Marc Röttig; Stephan Aiche; Knut Reinert; Oliver Kohlbacher (IWSG, 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)

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)

Development of a pharmacorphore model for pharmacological chaperones targeting mutant trafficking-deficient CNG channels. - Charlotta Schärfe; Joachim Taeger; Peggy Reuter; Nina M. Fischer; Jens Krüger 002; Bernd Wissinger; Oliver Kohlbacher (J. Cheminformatics, 2013)

APL@Voro: A Voronoi-Based Membrane Analysis Tool for GROMACS Trajectories. - Gunther Lukat; Jens Krüger 002; Björn Sommer 001 (J. Chem. Inf. Model., 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)

WS-PGRADE/gUSE-Based Science Gateways in Teaching. - Sílvia Delgado Olabarriaga; Ammar Benabdelkader; Matthan W. A. Caan; Mohammad Mahdi Jaghoori; Jens Krüger 002; Luis de la Garza; Christopher Mohr; Benjamin Schubert; Anatoli Danezi; Tamás Kiss (Science Gateways for Distributed Computing Infrastructures, 2014)

Integration of eSBMTools into the MoSGrid Portal Using the gUSE Technology. - Stefan Bozic; Jens Krüger 002; Claude Sinner; Benjamin Lutz; Alexander Schug; Ivan Kondov (IWSG, 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)

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)

Membrane simulation analysis using Voronoi tessellation. - Gunther Lukat; Björn Sommer 001; Jens Krüger 002 (J. Cheminformatics, 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)

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)

ballaxy: web services for structural bioinformatics. - Anna Katharina Hildebrandt; Daniel Stöckel; Nina M. Fischer; Luis de la Garza; Jens Krüger 002; Stefan Nickels; Marc Röttig; Charlotta Schärfe; Marcel Schumann; Philipp Thiel; Hans-Peter Lenhof; Oliver Kohlbacher; et al. (Bioinform., 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)

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)

Containerization and wrapping of a mass spectra prediction workflow. - Jens Krüger 002; Oliver Kohlbacher (PeerJ Prepr., 2016)

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

Open Molecular Science for the Open Science Cloud. - Antonio Laganà; Gábor Terstyánszky; Jens Krüger 002 (ICCSA (3), 2017)

Efficient Mass Spectra Prediction through Container Orchestration with a Scientific Workflow. - Maximilian Hanussek; Felix Bartusch; Jens Krüger 002; Oliver Kohlbacher (IWSG, 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)

Automatic Generation of Provenance Metadata during Execution of Scientific Workflows. - Felix Bartusch; Maximilian Hanussek; Jens Krüger 002 (IWSG, 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)

Reproducible Scientific Workflows for High Performance and Cloud Computing. - Felix Bartusch; Maximilian Hanussek; Jens Krüger 002; Oliver Kohlbacher (CCGRID, 2019)

BOOTABLE: Bioinformatics Benchmark Tool Suite. - Maximilian Hanussek; Felix Bartusch; Jens Krüger 002; Oliver Kohlbacher (CCGRID, 2019)

CiTAR - Citing & Archiving Research. - Felix Bartusch; Jens Krüger 002; Klaus Rechert; Oleg Zharkov; Kyryll Udod (IWSG, 2019)

de.NBI Cloud federation through ELIXIR AAI. - Peter Belmann; Björn Fischer; Jan Krüger; Michal Procházka; Helena Rasche; Manuel Prinz; Maximilian Hanussek; Martin Lang 009; Felix Bartusch; Benjamin Gläßle; Jens Krüger 002; Alfred Pühler; et al. (F1000Research, 2019)

The Vesicle Builder - A Membrane Packing Algorithm for the CELLmicrocosmos MembraneEditor. - Beatrice Giuliari; Manuel Kösters; Jan Zhou; Tim Dingersen; André J. Heissmann; Ralf Rotzoll; Jens Krüger 002; Alejandro Giorgetti; Björn Sommer 001 (MolVa@Eurographics/EuroVis, 2020)

BOOTABLE: Bioinformatics benchmark tool suite for applications and hardware. - Maximilian Hanussek; Felix Bartusch; Jens Krüger 002 (Future Gener. Comput. Syst., 2020)

Performance and scaling behavior of bioinformatic applications in virtualization environments to create awareness for the efficient use of compute resources. - Maximilian Hanussek; Felix Bartusch; Jens Krüger 002 (PLoS Comput. Biol., 2021)