Research in my group involves the use of biomolecular simulation to investigate and predict the behaviour of biomolecules. Of particular interest are enzymes and their specificity, catalysis and dynamics. The main techniques used are combined quantum mechanical / molecular mechanical modelling (QM/MM) and molecular dynamics simulation. The current primary area of interest is the use and development of biomolecular simulation protocols to aid development of biocatalysts.

Starting as a BBSRC David Phillips Fellow (2015-2021) I investigated biosynthetic enzymes that are responsible for a wide range of natural products, such as terpene and polyketide synthases. To efficiently tackle the chemical and structural complexity involved in the catalytic cycles of these enzymes, new simulation protocols and methods are developed and applied. By modifying enzymes according to predictions from simulation, in collaboration with experimentalists, the aim is to develop new biocatalysts for the sustainable production of high-value chemicals.

Similar methods are also used to gain insights for tackling the important problem of antibiotic resistance. We study a range of beta-lactamase enzymes, in particular focusing on how these can change (evolve) to efficiently breakdown even so-called 'last resort' antiobiotic treatments.

Our overall research interests are: enzymes involved in antibiotic resistance, computational simulation methods to aid enzyme engineering and (biologic) drug design, and understanding the fundamental principles of enzyme catalysis.