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. We also devise methods to probe the surfaces and binding sites of proteins to find druggable targets, by identifying binding hot spots.
Research Projects
Our work is applied at the Tri-Institutional Therapeutics Discovery Institute, applying rational methods to design small-molecule inhibitors for diseases such as cancer, malaria, and tuberculosis.
Software
We develop a number of software packages in the fields of free-energy calculations, molecular design, and solvation thermodynamics. Further details are available on the Software page