Abstract
Structural Bioinformatics is concerned with computational methods
for the analysis and modeling of three-dimensional molecular structures.
There is a plethora of computational tools available to work with
structural data on a large scale. Using these tools on distributed
computing infrastructures (DCI), however, is often hampered by a
lack of suitable interfaces. The MoSGrid (Molecular Simulation Grid)
science gateway provides an intuitive user interface to several widelyused
tools in structural bioinformatics. It ensures the confidentiality,
integrity and availability of data via a granular security concept
which covers all layers of the infrastructure. The concept applies
SAML (Security Assertion Markup Language) and allows trust delegation
from the user interface layer across the high-level middleware layer
and the grid middleware layer down to the HPC facilities. SAML assertions
had to be integrated into the MoSGrid infrastructure in several places:
the workflow-enabled grid portal WS-PGRADE, the gUSE (grid User Support
Environment) DCI services, and the cloud file system XtreemFS. The
security infrastructure presented here allows single sign-on and
thus lowers the hurdle for users to utilize large HPC infrastructures
for structural bioinformatics.
Users
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