Although experimental biochemical & biophysical measurements have been developed rapidly, understanding, and designing complex biomolecular systems is still quite challenging. Computer simulation based on captured biopolymer structures (by X-ray, NMR etc.) can be an essential complementary technique to catalyze our exploration of the microscopic world. Due to the complexity of biological systems in both length scale and time scale, biomolecular simulation needs to be both functional and efficient; facing this challenge, my research interest targets the development and application of state-of-the-art multi-spectrum atomistic simulation techniques including QM/MM calculation, free energy simulation, conformation path simulation, motion analysis, etc., to understand the hidden nature of complex biological phenomena. Specifically, my research program includes three directions:

1. First principle-based protein and ligand design.

2. Simulation study of multi-timescale biochemical & biophysical events such as DNA repair, motion-coupled biomolecular recognition, and enzymatic reaction.

3. Development of simulation techniques to describe complex systems and enhance efficiency of biomolecular simulations. 4. Development of a specialized free energy calculation scheme to improve our ability to predict, and understanding of, the energetic and the molecular dynamic features responsible for membrane permeation of small molecules (including both gas molecules and small drug-like molecules).