WP1: Bio GRID
The Bio GRID developed an access portal for biomolecular modeling resources. Interfaces were developed to enable chemists and biologists to submit their work to HPC facilities. This task focused on the development of various interfaces to biomolecular applications and databases. The main task of Bio-GRID was to integrate selected applications into the UNICORE infrastructure and to provide tools for non experts in high performance computing. The toolsets and user interfaces for both simulations and visualization of biomolecules were developed.
As the final step the computation portal was established and tested with various biomolecular applications at ICM and a number of biomolecular projects and users.
In order to achieve this goals the UNICORE software was evaluated and features required by Bio-GRID were established. The next step was to select software packages widely used in biomolecular research and to adopt them to the UNICORE infrastructure. This task required the development of the proper interfaces and simulation protocols. The information on installed software packages and available computer resources is gathered and provided to the user through the UNICORE software. The development focused on selected, well established and widely used packages from different areas of biomolecular research, eg. molecular dynamics or quantum chemistry. The scalar, vector and parallel codes are considered. Interfaces to the various databases, usually accessible by the internet and spreaded over the world are provided to the user. This allows to simplify access to databases and to integrate them with simulations.
The Bio-GRID was avaiable to the users first at the EUROGRID partner institutions and then for general biomolecular community as soon as the required interfaces were developed.Further information about Bio-GRID, which was lead by ICM (Warsaw University, PL), is available at the Bio-GRID web site.