I am a research associate at the University of Leicester working at the interface of computational and experimental structural biology. I am interested in how experimental and computational approaches can be combined to investigate protein structure, function and dynamics.
My current research involves applying mathematical rigidity theory to validate the accuracy of protein structures calculated using nuclear magnetic resonance (NMR). I developed a method, Accuracy of NMR Structures using Random Coil Index and Rigidity (ANSURR), to validate NMR protein structures. It works by comparing local flexibility (i.e. per residue) as predicted from chemical shifts to that computed from a structure using rigidity theory. Paper | Download ANSURR | ansurr.com
I am also working on how to extract the dynamical properties of proteins from readily available NMR data (e.g. NOEs, chemical shifts), and how to use this information to construct dynamic ensembles that can represent protein conformational heterogeneity better than structures solved using conventional methods.
I jointly organised the ICMRBS Early Career Researcher (ECR) webinars, details here.