1. Developed a first-in-class transformer-based AI model to predict bound structures of protein and ligand.2. Developed a high-throughput workflow for induced-fit docking of ligands based on mdgx.cuda molecular dynamics code.3. Developing X-ray scattering-based pose retrieval methods based on crystallographic refinement and molecular dynamics simulations.

1. Developed enhanced MD sampling protocols to extract conformational dynamics information from multiple-state cryoEM datasets.2. Simulated activation process and closed-open dimer transition of ataxia telangiectasia-mutated kinase augmented by published multiclass cryoEM data.

Led data science related projects, connected students who are interested in data science with experienced fellows.

- Published bi-monthly newsletters in collaboration with Office of Research Safety.- Interviewed professors and staff for newsletters.- Maintained RSSI website to disseminate safety related topics in the University.

Primarily investigating protein intermediate states through time-resolved X-ray absorption/scattering methods and enhanced MD simulations including metadynamics and steering MD. Collaborated in beamline instrument development. Participated in >30 synchrotron and XFEL experiments internationally.Main research topics: Protein structural dynamics, X-ray experiments at synchrotrons and XFELs (absorption spectroscopy, emission spectroscopy, scattering), Molecular dynamics simulations, Parallel computing. Secondary research topics: Broader X-ray techniques (Diffraction, Crystallography, Imaging), Structural biology methods (CryoEM, 2D-NMR), Scientific data management

- Taught general chemistry lab sections with 16-20 students.- Presented pre-lab guidance before lab sections, supervised undergraduate students during experiments, graded reports and exams- Held office hours for students