BioSimGrid: a distributed database for biomolecular simulations

Description/Abstract

Biomolecular simulations provide data on the conformational dynamics and energetics of
complex biomolecular systems. We aim to exploit the e-science infrastructure developing in the
UK to enable large scale analysis of the results of such simulations. In particular, the
BioSimGrid project (www.biosimgrid.org) will provide a generic database for comparative
analysis of simulations of biomolecules of biological and pharmaceutical interest. In order to
address the challenges of distributed computing on large amounts of simulation data the project
is building an open software framework system based on OGSA (Open Grid Service
Architecture) and OGSA-DAI (Open Grid Service Architecture Database Access and
Integration). The system will have a service-oriented computing model using Grid-based Web
service technology to deliver data analysis. Data mining services will be provided for the
biomolecular simulation and structural biology communities. To address the security problem
of the heterogeneous BioSimGrid environment, a Grid certificate-based and a user/pass based
authentication mechanism will be integrated across the system. Furthermore, a distributed
authorization and accounting mechanism is discussed to enhance the security.