The aim of this PhD project is to use computational methods to study conjugated polymers, conjugated polyelectrolytes (CP/CPEs) and aggregation induced emission (AIE) fluorogens for medical applications which, when in an experimental setting, should be able to simultaneously demonstrate capabilities of fluorescence imaging, photoacoustic (PA) imaging and photothermal (PT) therapy.
Computational data gathered from this studentship project would allow for the informed design of single component, multi-modal image-guided therapeutics based on knowledge obtained from detailed theoretical analysis. The use of a quantum mechanics and molecular dynamics simulations approach will provide invaluable information on the subtle electronic behaviour of polymer-based systems together with structural details of non-radiative/radiative pathways, aggregation, dis-aggregation and functionalisation issues which need to be addressed in order to design the best probes. Calculations will be performed using semi-empirical, Ab Initio (AI) methods, Density Functional Theory (DFT) and Molecular Dynamics Simulation (MDS).
The project aims to use theoretical methods to understand the mechanisms of fluorescence, aggregation, quenching and decay in conjugated polymers and polyelectrolytes, which possess qualities which make them desirable as organic cores on nanoparticles. The use of a theoretical approach allows for analysis of inter- and intra-molecular electronic and structural effects which would prove difficult, if not impossible, by experimental means. However, it is important to note that the findings obtained from this theoretical investigation will be used as the inspiration for the design of new therapeutic agents and provide an excellent prospect for collaboration with experimental researchers in terms of synthesising and the testing of these potential agents. This work provides an opportunity to tackle the challenges in imaging agent design using a multidisciplinary approach, inspired by results obtained by computational means.