The MoSGrid Science Gateway – A Complete Solution for Molecular Simulations

Jens Krüger, Richard Grunzke, Sandra Gesing, +15

Journal of Chemical Theory and Computation

EngineeringMolecular BiologyComputational ChemistryMolecular SimulationsChemistry +15

Insights into the influence of dispersion correction in the theoretical treatment of guanidine-quinoline copper(I) complexes

Alexander Hoffmann, Richard Grunzke, Sonja Herres‐Pawlis

Journal of Computational Chemistry

Theoretical TreatmentEngineeringOrganic ChemistryComputational ChemistryChemistry +14

A Single Sign-On Infrastructure for Science Gateways on a Use Case for Structural Bioinformatics

Sandra Gesing, Richard Grunzke, Jens Krüger, +19

Journal of Grid Computing

Science GatewaysFunctional GenomicsSingle Sign-on InfrastructureData ScienceEngineering +12

Copper Guanidinoquinoline Complexes as Entatic State Models of Electron‐Transfer Proteins

Julia Stanek, Nina M. Sackers, Fabian Fink, +5

Chemistry - A European Journal

Standards‐based metadata management for molecular simulations

Richard Grunzke, Sebastian Breuers, Sandra Gesing, +15

Concurrency and Computation Practice and Experience

EngineeringMolecular BiologyMetadataComputational ChemistryChemistry +17

UNICORE 7 — Middleware services for distributed and federated computing

Krzysztof Benedyczak, Bernd Schuller, Maria Petrova-El Sayed, +2

EngineeringInformation Security— Middleware ServicesMature Middleware SolutionData Integration +19

The MoSGrid - e-science gateway: molecular simulations in a distributed computing environment

Lars Packschies, Georg Birkenheuer, Dirk Blunk, +17

Journal of Cheminformatics

Cluster ComputingEngineeringModern ToolsMolecular BiologySimulation +25

Quantum chemical meta‐workflows in MoSGrid

Sonja Herres‐Pawlis, Alexander Hoffmann, Ákos Balaskó, +9

Concurrency and Computation Practice and Experience

EngineeringSimulationLarger Meta‐workflowsComputational ChemistryChemistry +19

Using Science Gateways for Bridging the Differences between Research Infrastructures

Sandra Gesing, Jens Krüger, Richard Grunzke, +2

Journal of Grid Computing

Science GatewaysData ScienceLawData IntegrationTechnology Transfer +6

The MASi repository service — Comprehensive, metadata-driven and multi-community research data management

Richard Grunzke, Volker Hartmann, Thomas Jejkal, +13

Future Generation Computer Systems

EngineeringData CurationMetadataSemantic WebData Provenance +14