One of the most relevant areas of research at the interface between electronics, nanotechnology and life sciences concerns the technological utilisation of self-assembly systems, where molecules spontaneously associate into reproducible supramolecular structures. The importance of such "bottom-up" processes lies in their capability to build uniform, ultra-small functional units and the possibility to exploit such structures at nano-, meso- and macro-scopic scale in, for example, molecular electronics devices. We thus seek to understand and control molecular recognition in chemical and biological systems, using a combined simulation/experimental approach. In this talk I will summarise recent and ongoing ICHEC-supported projects in this area, with applications including nanopatterning, molecular medicine, nanoelectronics & bionanoelectronics.