Smith - Modelling molecular interactions
Professor Brian Smith
Head, School of Molecular Sciences, College of Science, Health and Engineering
Molecular modelling plays an integral role in the discovery and development of new drugs, being a key component in the process of structure-based drug design, in aiding in the identification of molecules in lead discovery, and in predicting pharmacokinetic properties.
We utilize quantum-mechanical methods to understand enzyme mechanism, molecular mechanical methods to explore the dynamics of proteins, and use a variety of tools to predict how molecules interact. We employ X-ray crystallography to determine the structures of complexes of proteins, polypeptides, and small molecules.