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. Recent and ongoing applications include:

• Nanopatterning,
• Nanomedicine & Drug Design,
• Nanoelectronics & Bionanoelectronics.

We use computer simulations to complement experimental knowledge of the nanoscale mechanisms at play in the "printing" of molecules on β-cyclodextrin-terminated "printboard" surfaces, which may aid the design of functional platforms for nanotechnology.

Molecular dynamics (MD) simulations reveal the atom-scale mechanisms for self-assembly of the printboard together with the energetics of ink discrimination and multi-site (multivalent) binding at the printboard, and also offer some insights into possible ink diffusion mechanisms.

Massively-parallel million-atom simulations are currently being performed on the IBM-Blue Gene supercomputer at the Irish Center for High-End Computing (ICHEC) to identify also optimum processing conditions for microcontact printing using alkanethiol self-assembled monolayers (SAMs).

We are interested also in understanding and fine-tuning biological systems, principally in the areas of ligand:protein recognition, protein functional re-engineering and surface-binding, with applications in drug design and bionanotechnology, for example biosensing. We work with the Analytical & Biological Chemistry Research Facility at UCC to design ellipticine-based inhibitors that may be active against malignant cancers.

We also collaborate with the Biology Dept at Ecole Polytechnique France, using a combined experimental/simulation approach to understand how enzymes distinguish between L- and D-amino acids, important for the design of synthetic vaccines.