1. Development of theories and computational methodologies for the multi-scale dynamics of complex chemical and biological systems; development of enhanced sampling method in the energy, configuration, and trajectory spaces.

2. Understanding of the molecular mechanisms of protein conformational changes and energy transduction in motor proteins.

3. Applying enhanced sampling method in studying the molecular mechanisms of protein folding, misfolding and aggregation. Development of coarse-grained force field for the studies of protein/protein interactions and protein aggregatioin.

4. Understanding of the effects of small molecules, such as urea and TMAO, on molecular solubility and on the structure, energetics, and dynamics of water/air, water/oil interfaces.