The BioPAUÁ Project: A Portal for Molecular Dynamics Using Grid Environment

This paper describes BioPAUÁ project first release of a portal for Molecular Dynamics (MD) using a computational grid environment. It unites MD simulations and analyses tools with grid technologies to provide support to biomolecular structures in silico experiments. BioPAUÁ Project goal is to offer a tool, as well the facility, for researches working in several important fields (e.g., bioinformatics, structural biology, biochemistry, medicinal chemistry), even they don’t have especial skills in MD simulations. For that, we employ a Web system interface to facilitate the use of our services, over a network of clusters widely spread in Brazil, which composes the network PAUÁ. Our methodology is based on MYGRID middleware and uses GROMACS package in order to run molecular dynamics simulations. This work is developed by LNCC/MCT, with IBCCF/UFRJ collaboration, and supported by HP Brazil