Large scale distributed computing infrastructures (e.g., data centers, grids, or clouds) are used by scientists from various domains to produce outstanding research results, such as the discovery of the Higgs Boson in High Energy Physics. These infrastructures are also studied by Computer Scientists to produce their own set of scientific results. Ideally, a virtuous circle should exist between Domain and Computer Scientists: the former raising challenges that could be addressed by the latter. Unfortunately, in many occasions, a gap exists that prevents such an ideal and fostering collaboration. This habilitation covers research works conducted in the fields of scheduling and simulation that contribute to the filling of this gap. It discusses the necessary conditions to achieve this goal and details concrete initiatives in this endeavor.