quantum mechanics/molecular mechanics qm/mm methods
modelling biological molecules
Areas of expertise
Most biochemical reactions depend on enzyme catalysis, and understanding how enzymes 'work' at the molecular level is a fundamental problem. Enzymes are remarkably efficient and specific catalysts, but despite intensive experimental investigations, the detailed origins of their rate accelerations remain unclear. This question is of crucial importance in Biology, and also for the development of protein catalysts for practical applications. Better understanding is vital for analysing the activities of mutant or designed proteins, and for the design of inhibitors as pharmaceutical lead compounds in drug design. It also promises to contribute in predcitions of drug metabolism.
Interviews for BCFM radio, The Economist, Seed Magazine, RSC Chemistry World; also public lectures