Soft Matter and Pharmaceutics
Recent advances in synthetic polymer chemistry have provided a wealth of complex polymer architectures such as comb polymers, star polymers and gradient copolymers that have interesting chemical, solution, melt, adsorption and mechanical properties. The physical characterisation of these new pharmaceuticals has not kept pace, leaving a substantial knowledge deficit on the supramolecular structures that are created when drugs are complexed with these carrier architectures that now inhibits the rational design and optimisation of new therapeutic agents. In this programme of work, we will develop suitable atomic-scale models using molecular mechanics and molecular dynamics codes to predict the structures, stabilities and dynamics of current nanomedicines and other potential supramolecular therapeutic targets. The predicted structures will be verified against analytical methods including small-angle neutron scattering and small-angle X-ray scattering. In collaboration with the synthetic groups, we will systematically vary structural parameters within the therapeutic constructs in order to develop family relationships and provide predictive power in conjunction with measurements of pharmaceutical efficacy.