• Support multiple projects through lead discovery milestones with ligand- and structure-based drug discovery methods, including QSAR-driven active learning, FEP, 2D and 3D similarity searches, docking & structure-based virtual screening, pharmacophoric alignment, and ligand-protein QM interaction energies.• Collaborate with project teams to solve problems such as array design, protein mechanism elucidation and off-target liability issues.• Assess small molecule target tractability for prospective targets across multiple protein classes.• Code computational tools for QM calculation of protein-ligand interaction energies.• Develop pipelines and workflows for automation of computational drug discovery techniques.

My PhD work focused on the quantum mechanical/molecular mechanical (QM/MM) computational modelling of condensed-phase and enzymatic glycosidic reactions. The aim of the project was to improve how we model these systems and develop understanding of the transition states of these reactions, in order to elucidate enzyme mechanism and better develop transition state analogues for drug discovery.

My responsibilities included the building and simulating of protein systems for drug discovery.Specific roles included:- Modelling of enzyme-catalysed reactions with hybrid quantum mechanical/molecular mechanical (QM/MM) molecular dynamics to identify enzyme transition states.- Writing and collaborating on code for automation, enzyme system preparation and reaction simulation.- Benchmarking and documentation for compute optimisation.

Working in the UK and East Africa as a Grants Consultant for Nasio. Wrote project plans, grant applications and ran two projects in Kenya and Tanzania; one, a water defluoridation project in Northern Tanzania and the other, expansion of a nutritional algae farm in Western Kenya. Managed a group of 3 interns from the University of Oxford.