My work has primarily focused on computer simulations of molecular interactions in liquid mixtures, foremost using a method called molecular dynamics simulations. In this talk I will present examples from computational modelling of the critical pre-polymerization phase in molecularly imprinted polymer (MIP) systems, the biomimetic characteristics of which makes them suited as alternatives to biological macromolecular recognition systems in a range of application areas. Importantly, these simulations provide detail regarding molecular interactions in the liquid stage preceding the formation of a rigid polymer matrix during production. Trough polymerization in the presence of a molecular template, and its subsequent removal, cavities complementary to the template and related structures are created and can be used to capture the template or template-like structures. Simulations of these systems has been used to optimize material performance as well as choice of production formats in the production of MIPs as both synthetic receptors and catalytically active materials.