BioSimGrid: a distributed database for biomolecular simulations

Abstract

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