Future Perspectives: Using Computer Simulations to Supplement Students Introduction to Scientific Inquiry

A central aspect in chemistry is the synthesis of chemical compounds in laboratories, although these processes are often time consuming and expensive. Today, using increasingly more powerful computers and continuously improved software and algorithms, it is possible to analyse molecules not only in the laboratory. Instead, properties, dynamics and reactions of molecules can be predicted using computational modelling. As a subfield of chemistry, theoretical chemistry is constantly gaining importance. In this article, a simulation experiment is presented, which makes the simulation of molecules accessible for students at school and university level. As an example, the computational analysis of molecules is shown, which prevent the adhesion of E. coli bacteria to human cells. This research aims at treating inflammatory diseases of the urogenital tract such as cystitis without the use of antibiotics.