My research interests are the development and application of computational methods to gain molecular insight into mechanisms of chemical reactions, to obtain structural and dynamical properties of biological/biomedical and foldamer (biomimetic or other novel scaffold) systems. Our long-term goal is to apply the scientific discoveries in the invention of new therapeutics or novel material. Specifically, we use various computational methods, such as quantum mechanical (QM) methods, all-atom molecular dynamics (MD) simulations, and coarse grain MD simulations, to study a variety of systems/processes, such as aromatic oligoamide (arylamide) foldamers, protein-protein interactions, protein-foldamer interactions.