Smith - Modelling molecular interactions

Lab leader

Brian SmithProfessor Brian Smith

Head, School of Molecular Sciences, College of Science, Health and Engineering

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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.

Research areas