Summary 

Extensive experience in all-atomistic and coarse-grained molecular dynamics (MD) simulations and quantum chemical simulations (DFT, AIMD, and SAPT), specializing in modeling electronic polarization at solid/water/electrolyte interfaces, quantum chemical-based force field parameterization, and free energy calculations for rare events. Experienced in leveraging graph neural networks (GNNs) and generative AI models for innovative small molecule design.