Our research focuses on the development and application of state-of-the-art computational and theoretical techniques to investigate the structure, function, and dynamics of complex chemical and biological systems and to design proteins for therapeutics purpose. We primarily use computational methods such as molecular dynamics, machine learning, ab initio/DFT, and de novo protein design tools. At the interface of chemistry, biology, physics, and pharmacology, our research integrates both applied and basic science components, with goals to bridge the interface between basic and clinical research.