The group specialises in developing computational models of complex biochemical systems. We develop structural models of enzyme-ligand complexes to uncover the molecular interactions that give rise to their bioactivity or unique properties. For example, hybrid quantum mechanics/molecular mechanics (QM/MM) models have been developed to uncover the interchromophore interactions that give rise to efficient photoprotection in light-harvesting proteins. See for example:

Chem. Res. Toxicol. 2024, 37, 757 (with Prof. Alex Donald)

J. Comput. Aided. Mol. Des. 2023, 37, 167-182

Nature Comm. 2019, 10, 1-9

PNAS 2017, 114, E5513-E5521 

The group devises novel approaches to improve the accuracy and efficiency of computational chemistry methods. This includes the introduction of charge-shift and fragmentation approaches to accelerate the convergence of QM/MM models and many-body expansion calculations of energies and higher order properties. These advances will facilitate the development of robust models of enzymatic and condensed phase reactions.  See for example:

J. Phys. Chem. A 2023, 127, 10026-10031

J. Chem. Theory and Comput. 2023, 19, 5036-5046

J. Chem. Theory and Comput. 2022, 18, 5607-5617

J. Phys. Chem. B 2021, 125, 9304-9316

Solvents can have a profound influence on the behaviour of molecules and the outcomes of chemical reactions. Our group is actively involved in the development and application of methods for predicting solution-phase properties such as logP and pKa values and chemical reaction mechanisms.

See for example:

J. Phys. Chem. B 2022, 126, 9047 (With Prof. Haibo Yu, Wollongong)

Small 2021, 17, 2102375 (With Prof. Chuan Zhao)

Phys. Chem. Chem. Phys., 2020, 22, 3855-3866

J. Phys. Chem. A 2019, 123, 5580–5589

Anion receptors are molecules that can bind anions most commonly through hydrogen bonding.  Some of these molecules can further facilitate the transport of anions across the cell membrane which makes them promising therapeutics for the treatment of diseases such as cystic fibrosis and cancer.  We employ state-of-the-art electronic structure methods, physical organic chemistry and classical molecular dynamics simulations to uncover the structure-activity relationship of these compounds. See for example:

J. Phys. Chem. A 2021, 125, 9838–9851

J. Org. Chem. 2020, 85, 8074–8084

J. Org. Chem. 2017, 82, 10732-10736

One of the joys of teaching is that we get to revisit things we were taught as students. A favourite question I like to ask my students is: 

"How do we know this is true?" 

This question has set us on many quests that have truly enriched our understanding of chemical concepts/claims introduced in undergraduate chemistry.

For example, we have conducted a thorough analysis of mathematical approximations introduced in first year chemistry to clearly identify their validity ranges so that students can confidently apply them with confidence. We have also used computational modelling to provide a consistent explanation of a widely used advanced undergraduate NMR experiment on keto-enol tautomerisation. 

See for example:

J. Chem. Ed. 2023, 100, 4884-4889 (With A/Prof T. Limpanuparb)

J. Chem. Ed. 2021, 98, 1043-1048