- 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 Summary
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.
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