From 2012 to 2016, I was a D.Phil student based in the Biochemistry Department at the University of Oxford, where I was also a graduate student at Lincoln College. I was supervised by Prof. Phil Biggin and Prof. Stefan Knapp. My research was funded by the EPSRC and Evotec through the SABS programme at the Doctoral Training Centre.
My D.Phil research focused on the study of ligand binding thermodynamics. In particular, we were interested in using computational methods to predict affinities of small molecules against the epigenetic target family of bromodomains. A close collaboration with the Structural Genomics Consortium allowed us to have structural information that was the starting point for molecular dynamics simulations and free energy calculations. Calorimetry experiments then allowed us to compare the computational predictions to experimantal affinities. Overall, we were aiming to be able to accurately predict binding affinities for different compounds and bromodomains, and contribute to the development of novel bromodomain inhibitors using computational approaches.