Mechanism and Simulation Group
Welcome to the Mechanism and Simulation Group (MSG)! Our group uses and develops computational methods to predict molecular properties, including structures and reactions.
Our research
Our research focuses on the development and application of computational methods to predict molecular properties, chemical reaction mechanisms and understand structure-activity relationships. This insight is crucial for the rational design of improved chemical reagents, materials and drug molecules. By modelling how molecules behave and interact, we investigate questions that are difficult to resolve through experiments alone and develop more accurate ways to study complex chemical and biological systems.
The MSG’s research areas include:
- Biomolecular simulations: Building models of enzymes and other biochemical systems to understand the molecular interactions behind their activity and properties.
- New computational methods: Improving the accuracy and efficiency of calculations used to model enzymatic and condensed-phase reactions.
- Solvent effects: Predicting how solvents influence molecular properties and chemical reaction mechanisms, including properties such as logP and pKa.
- Anion receptor chemistry: Investigating how molecular structure affects anion binding and transport, with potential applications in treating diseases such as cystic fibrosis and cancer.
- Chemical education: Using computational modelling and mathematical analysis to clarify chemical concepts taught at undergraduate level
Our people
The Mechanism and Simulation Group at the 2025 Australian Winter School on Computational Chemistry, Kiama