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

Alan WilterCarla OsthoffCrisiane OliveiraDiego E. B. GomesEduardo HillLaurent DardennePatrícia M. BarrosPedro A. A. G. L. LoureiroReynaldo NovaesPedro G. Pascutti

This paper describes BioPAUÁ Project, a new portal for Molecular Dynamics (MD) simulations over a computational grid environment. It integrates MD simulations and analyses tools with grid technologies to provide support to biomolecular in silico experiments. The objective of BioPAUÁ Project is to offer a tool, as well the facility, for researches working in several important fields (e.g., bioinformatics, structural biology, biochemistry, medicinal chemistry, biopharmacology). At first, the possible user does not need any special skill in MD simulations, however, advanced ones are also well contemplated. The project methodology is based on MYGRID middleware and uses GROMACS package in order to run simulations. This work is developed by LNCC/MCT, with IBCCF/UFRJ collaboration, and supported by HP Brazil R&D.

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