G-FLUXO: A Workflow Portal Specialized in Computational BioChemistry

The development of a Grid Portal Workflow aware and specialized in Computational BioChemistry is presented. The P-GRADE Portal (GridSphere based) has been expanded with specific portlet developments adding both support for Computational BioChemistry applications and for different distributed resources is described. As a first prototype, GROMACS, a versatile package to perform Molecular Dynamics simulations making use of the Newtonian equations of motion for systems with hundreds to millions of particles, has been implemented and supported. Starting from that, specific DAG workflows running GROMACS jobs, demanding very different computational resources on different local and Grid infrastructures (i.e. EGEE, EELA, etc), have been developed and tested. The JMOL based portlet tighly integrated into the portal has been developed in order to help the user in the visualization of both workflow progress and results.