Computational, Protein Dynamics, Machine Learning
Computational methodologies are becoming indispensable techniques to determine chemical and biological reaction mechanisms and to provide structural and functional insight that is critical for further biomedical and pharmaceutical development. Our research emphasizes both methodology development and their applications to solve real world chemistry and biology problems. Areas of interest include:
- Explore enzymatic reaction pathways using hybrid quantum mechanical and molecular mechanical method (QM/MM) within the chain-of-states framework.
- Develop efficient free energy sampling algorithms through constrained molecular dynamics simulation.
- Determine mechanisms responsible for nitric oxide (NO) cell signaling functions.