Standards‐based metadata management for molecular simulations
State‐of‐the‐art research in a variety of natural sciences depends heavily on methods of
computational chemistry, for example, the calculation of the properties of materials, proteins …
computational chemistry, for example, the calculation of the properties of materials, proteins …
Managing complexity in distributed Data Life Cycles enhancing scientific discovery
R Grunzke, A Aguilera, WE Nagel… - 2015 IEEE 11th …, 2015 - ieeexplore.ieee.org
Distributed data life cycles consist of data sources, data and computing components as well
as data sinks and user facing elements. The complexity of the underlying systems is ever …
as data sinks and user facing elements. The complexity of the underlying systems is ever …
Ballaxy: web services for structural bioinformatics
AK Hildebrandt, D Stöckel, NM Fischer… - …, 2015 - academic.oup.com
Motivation: Web-based workflow systems have gained considerable momentum in
sequence-oriented bioinformatics. In structural bioinformatics, however, such systems are …
sequence-oriented bioinformatics. In structural bioinformatics, however, such systems are …
[PDF][PDF] A data driven science gateway for computational workflows
The MoSGrid Science Gateway provides convenient ways to analyse and model
threedimensional molecular structures using computational chemistry workflows. Molecular …
threedimensional molecular structures using computational chemistry workflows. Molecular …
Generic metadata handling in scientific data life cycles
R Grunzke - 2016 - tud.qucosa.de
Abstract (EN) Scientific data life cycles define how data is created, handled, accessed, and
analyzed by users. Such data life cycles become increasingly sophisticated as the sciences …
analyzed by users. Such data life cycles become increasingly sophisticated as the sciences …
Multi-layer Meta-metaworkflows for the Evaluation of Solvent and Dispersion Effects in Transition Metal Systems Using the MoSGrid Science Gateways
S Herres-Pawlis, A Hoffmann, T Rösener… - 2015 7th …, 2015 - ieeexplore.ieee.org
Through the MoSGrid (Molecular Simulation Grid) Science Gateways, users have easy and
highly efficient access to computational resources. Within the quantum chemical domain, we …
highly efficient access to computational resources. Within the quantum chemical domain, we …
Expansion of quantum chemical metadata for workflows in the mosgrid science gateway
S Herres-Pawlis, A Hoffmann… - 2014 6th …, 2014 - ieeexplore.ieee.org
The science gateway MoSGrid (Molecular Simulation Grid) is a valuable and user-friendly
tool to submit and process molecular simulation studies on a large scale. With regard to the …
tool to submit and process molecular simulation studies on a large scale. With regard to the …
Web-based science gateways for structural bioinformatics
S Gesing - 2013 - tobias-lib.ub.uni-tuebingen.de
Structural bioinformatics applies computational methods to analyse and model three-
dimensional molecular structures. These methods address data-intensive and compute …
dimensional molecular structures. These methods address data-intensive and compute …
Bioinformatics methods for the genetic and molecular characterisation of cancer
D Stöckel - 2016 - publikationen.sulb.uni-saarland.de
Cancer is a class of complex, heterogeneous diseases of which many types have proven to
be difficult to treat due to the high genetic variability between and within tumours. To improve …
be difficult to treat due to the high genetic variability between and within tumours. To improve …
[PDF][PDF] MI–Fakultät für Mathematik und Informatik, Informatik
DRHP LENHOF - 2016 - core.ac.uk
You can have data without information, but you cannot have information without data.—
daniel keys moran Anthropologists classify eras of human history according to defining …
daniel keys moran Anthropologists classify eras of human history according to defining …