This project will focus on self-assembly of mesoscopic structures using computer simulation. Theory and methodology development will involve a framework for fitting coarse-grained potentials to describe protein-protein interactions and analysis of global optimisation strategies. One particular avenue for exploration will be the use of continuous symmetry measures and further exploitation of the principle of maximum symmetry. An interpolated grid-based scheme may be evaluated for parsing the energies of possible arrangements before minimisation. More general building blocks will be considered for the
design of targeted mesoscale structures. Here the building blocks are likely to be colloids or supramolecular systems. There are a couple of long-range targets: hierarchical self-assembly, and nanodevices. The hierarchical problem may be treated using analytical models and theory before attempting to translate this into an interparticle potential and exploring the energy landscape. An existing model for helix inversion will be adapted to couple the pathway to source of energy. The simplest way to do this is probably to design a chiral ligand that discriminates between the left- and right-handed helices. Once some insight is gained into the optimal conditions for driving this system the project will attempt to identify some alternative pathways for systems inspired by experimental nanomachines.