Computational chemistry – or calculation chemistry – is a relatively new field of research within chemistry. The goal of calculation chemistry is to develop and apply a computational approach to elucidate chemical issues. In this way, we have replaced the traditional chemical laboratory with a virtual laboratory, where we carry out our experiments using simulations. The computational methods we develop – and the chemical systems we study – are often so complex that it is necessary to perform our simulations on supercomputers. At SDU we have one of Denmark's largest supercomputers – Abacus 2.0 – and this computer works as our laboratory. Here we carry out, among other things, simulations with the aim of developing new types of antibiotics and other drugs, but also trying to understand quite basic processes such as the guiding principles of photosynthesis. Our hope is thus to be able to contribute both to the concrete design and development of new molecules, as well as to gain a better understanding of fundamental processes in nature, and thus hopefully to learn from nature how we can design molecules that can be used for artificial photosynthesis and efficient energy storage.
Many of the processes we study are described using quantum chemistry – that is to say quantum mechanics applied to chemical processes. We therefore use part of our research time to develop new methods of quantum chemistry, with the aim of designing biological functions of large Molecular systems – all at the cellular level. This research area is in rapid development and we have a broad cooperation with colleagues around the world – both in method development and in applications. At SDU we also have a lot of collaboration with experimental groups, where the methods we develop are used to either supplement experimental measurements or understand the measured data.