Molecular Simulation Grid (MosGrid): A Science Gateway Tailored to the Molecular Simulation Community - Science Gateways for Distributed Computing Infrastructures - page 143

Chapter 11
Molecular Simulation Grid
(MosGrid): A Science Gateway Tailored
to the Molecular Simulation Community

Sandra Gesing, Jens Kr ger, Richard Grunzke, Luis de la Garza,

Sonja Herres-Pawlis and Alexander Hoffmann

ü

Abstract The Molecular Simulation Grid (MoSGrid) science gateway developed
on top of WS-PGRADE/gUSE targets the needs of the molecular simulation
community in a virtual research environment. The existing science gateway
infrastructure has been extended on several levels and layers to especially support
the computing- and data-intensive research domains of quantum chemistry,
molecular dynamics, and docking. On the security level, the MoSGrid project has
implemented a granular security concept, which applies Security Assertion Markup
Language (SAML) assertions for trust delegations. Support of the highly scalable
grid middleware UNICORE has been added to the middleware layer as has the
support of the object-based

file system XtreemFS for distributed data management.
Furthermore, developers are supported by the PortletAPI, which eases the creation
of domain-speci

c portlets. The standardized data exchange format of Molecular
Simulation Markup Language (MSML) which sets the stage for the MoSGrid
metadata management features, is a main building block for the PortletAPI.