Recent advances in theoretical and numerical methods, coupled with an explosion in the availability of computational resources, has led to enormous progress in the development and integration of modeling techniques applicable to the study of a wide range of problems in science and engineering. Modeling and simulation tools find increasing applications not only in fundamental research, but also in real-world design and industry applications. The computational science programs, such as computational physics, computational mathematics, and recently computational biology and computational materials science and engineering, have been introduced in university education worldwide in last two decades. Correspondingly, interdisciplinary centre for computational science and engineering have been set up worldwide in most top universities and key national laboratories (all national laboratories in the United States has a division or centre in computational science) with the aim to boost research by using the third research paradigm in science, i.e., computer simulation and modeling.

Faculty of Science at NUS has been one of the pioneers in setting up a separate department for computational science in the early 1990's for both undergraduate and postgraduate education and research in the fields of complex systems, computational physics, computational chemistry, computational mathematics, and computational biology. Since then, computational research has been conducted widely in different departments such as Chemistry, Physics and Mathematics.

The establishment of the new Centre for Computational Science and Engineering (CCSE) will focus on the research and postgraduate students training. The Centre will foster the multidisciplinary research in basic and engineering sciences. The research to be conducted in this Centre will be focused on a few niche areas where NUS, in particular Faculty of Science, already has strength and international stature.