Prof Mark is an expert in development and use of computer simulation techniques to understand the structural, dynamic, and thermodynamic properties of biomolecular systems at an atomic level. He is a former ARC Federation Fellow as well as holding a Discovery Outstanding Researcher award. Prof Mark is associated with development of two international recognised (bio)molecular simulation packages (GROMOS and GROMACS) and their associated force fields. The Automated Topology Builder (atb.uq.edu.au) developed by his group contains parameters for >520,000 potential drug molecules and has >13,800 registered users. Of particular relevance to the Centre will be Prof Mark’s experience in modelling peptide-protein and ligand-protein complexes which include work on antimicrobial peptides, glycopeptide antibiotics, acid sensing ion channels, ABC transporters, and type I cytokine receptors.