Interactive Molecular Dynamics Simulations on the Grid

The impressive growth of life sciences in the last couple of years forced computer scientists to deal with scientific areas like biochemistry, biophysics or medicine. Studies in these research areas are often based on dynamic molecular systems whose principles are found in basic mechanics, forming the term "molecular mechanics". Since such highly computationally intensive molecular dynamics (MD) simulations [12] are usually carried out through the variation of different input parameters, they are well suited for being executed in heterogenous grid environments. This paper introduces a novel technique for interactively visualizing MD simulations on the grid, a method currently not available for grid-based MD simulations, supporting physicians, chemists and biophysicists of being able to abort a simulation when it turns out that it would not make sense to run it even longer.