Jiali Gao

Chemical Biology: protein dynamics

Chemical Physics: quantum-classical models of biology

Chemical Theory & Computation: quantum-classical models of biology

Organic Chemistry: computational chemistry

Energy & Catalysis

Research Page

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:

1. development of novel combined QM/MM methods to study chemical and biological reactions;
2. understanding the origin of enzyme catalysis; and
3. modeling the diffusion and interactions of macromolecular particles in cellular environment.