Abstract

Recognition and assembly processes are key to the mechanisms of action of a range of biomolecules, spanning functions such as folding, signalling, and transport. Many of the macromolecules associated with such processes represent important targets for pharmaceutical intervention, and offer potential benefits for manipulation in bionanotechnology. Molecular simulations provide a theoretical means to study these biomolecules on time and length scales inaccessible by other methods. This can yield both visual and quantitative insights into their dynamics and thermodynamics, and provide information complementary to experimental data. Here, I will provide an overview of our group’s simulation and modelling studies used to understand biomolecular recognition and assembly. These include the use of simplified models to study the spontaneous assembly of proteins within biomembranes, as well as large-scale, atomically detailed simulations to unravel the link between ligand recognition and downstream signalling in immune receptor complexes. This is providing novel mechanistic insights and potential routes to therapeutic targeting of conditions ranging from inflammatory disorders to obesity.