Today is my first day as a Senior Researcher in in the at the . Practically I’ll be based at the John Radcliffe Hospital in Oxford.
I was a at the for ten years, working with . During that time I used computer simulation to study the function of a variety of membrane proteins, focussing mainly on cell signalling, transporters and ion channels.
Now I will be leading efforts to predict whether novel bacterial mutations lead to antibiotic resistance (or not). The key idea is to examine the effect of each mutation on the binding of the antibiotic to its target protein. This boils down to calculating how the binding free energy changes when you make the mutation — something that alchemical free energy methods, such as thermodynamic integration is well-suited to.