Our research is focused on the development of novel computational methods to solve biological problems in the field of medicine. We believe that computational work must be driven to match experimental data. We use statistical mechanical methods to understand the thermodynamics of binding, with specific application to molecular design tools for developing effective new therapeutics.
On the theoretical side, we are interested in computing entropy and mutual information from high-order correlations. We also devise methods to probe the surfaces and binding sites of proteins to find druggable targets, by identifying binding hot spots. This work is applied through collaborations with a number of drug discovery projects at the University of Cambridge and elsewhere, applying rational methods to design small-molecule inhibitors for diseases such as cancer, malaria and tuberculosis.