Chemical Physics: quantum-classical models of biology
Chemical Theory & Computation: quantum-classical models of biology
Organic Chemistry: computational chemistry
Energy & Catalysis
We develop computational methods to study systems of biological interest. In each project, we identify a question of biological or chemical significance. Then, we develop the theory and implement it in a computer program to carry out detailed simulations of the system. In particular, we combine quantum mechanics and molecular mechanics (QM/MM) to model large molecular systems, including proteins and nucleic acids. The focus of our group includes:
development of novel combined QM/MM methods to study chemical and biological reactions;
understanding the origin of enzyme catalysis; and
modeling the diffusion and interactions of macromolecular particles in cellular environment.