Methods for simulating complex phenomena are increasingly becoming an accepted mean of pursuing scientific discovery. Especially in molecular sciences, simulation methods have a key role. They allow to perform virtual experiments and to estimate observables of interest for a wide range of complex phenomena such as proteins conformational changes, reactions and protein-ligand binding processes. Means to achieve these goals are continuum modeling (e.g. Poisson-Boltzmann equation1), meso-scale methods2 or more accurate full atomistic simulations either classical3 or at quantum level of theory4. All these techniques have the common requirements of solving complex equations that call for adequate computing resources.