The diverse chemical, mechanical and electronic properties of polymers underlie their application in relevant technological areas spanning structural materials, cosmetics, pharmaceutical formulation, electronics, and biotechnology. In order to optimize their aforementioned properties for this range of applications, the role of polymer constitution and topology has been widely explored, with a range of architectures including homopolymers, block copolymers, branched and ring polymers. As a result of contemporary research activities, the chemical and structural domains of synthetic polymers are continuously growing. Polymeric materials have been the focus of a significant amount of scientific research for many decades. In more recent years, access to ever-growing computational power has allowed the materials modelling community to carry out increasingly complex investigations of polymeric materials. Modern computer simulation studies provide predictive understanding of molecular interactions and mechanisms that determine the bulk-scale properties of polymers of interest. In tandem with experimental data, this combined insight yields rational design principles for new polymers with enhanced target properties.