Hannah joined TMCS in 2014 as a member of the first student cohort, having graduated from Bristol with a first in Chemistry. During the first (MSc) year of the programme at Oxford, where she was a Gianturco Scholar at Linacre College, Hannah’s interests centred on the more applied aspects of theoretical and computational chemistry. “When I joined, I knew virtually nothing about computational chemistry,” she says. “It does come up in undergraduate courses but tends to get squeezed into ‘physical chemistry’. The CDT gave me a crash course in coding, which set me up with the skills I needed.”
For her doctoral research, Hannah joined Jon Essex’s group at Southampton. Here she harnessed the experience of colleagues specialising in the development and application of computer simulation in the field of organic and biological molecules, and molecular association in particular. Hannah’s PhD set out to shed new light on the way that drug molecules interact and bind with water molecules in proteins – a process vital to the effectiveness of many drugs – by developing and applying grand canonical Monte Carlo methods to enhance the sampling of water in protein-ligand free energy calculations.
“Computational chemistry enables you to take things down to the scale of atoms, which you just couldn’t do experimentally,” Hannah explains. “Modelling & simulation can help locate where water molecules might be within protein complexes and reveal how tightly connected they are. It was great to be able to develop codes with important practical uses, and Southampton has been the perfect place to do it.”
Visits to pharma companies – and an internship at UCB – gave Hannah the opportunity to demonstrate the codes’ capabilities and suitability for industrial application. “It was quite daunting but the sessions went very well. The methods that pharma firms currently use to generate the same results are somewhat limited in effectiveness, and existing software is expensive. That makes the process of drug development more costly and increases time-to-market. The codes I’ve worked on offer a better potential route to new therapies, and have attracted strong interest from TMCS industry partners.”
And the best thing about the TMCS CDT? “Being part of a close-knit cohort from different backgrounds – maths, physics, biology, as well as chemistry – really helps to widen perspectives. I now have a varied skillset that will help me pursue a career in the pharma sector when I’ve finished my PhD.”
Actively involved in the many group activities undertaken by members of TMCS, Hannah was a member of the team which presented the TMCS ChemGolf game at the Cheltenham Science Festival, and on behalf of her TMCS cohort accepted the 2016 prize for Innovation and Development at the annual Southampton Roadshow awards. She also acts as a buddy for year-1 students, welcoming them to TMCS and helping them settle in.