Date
Time
11:00am
Location
MRB 202
Presenter
Dr. Yiling Nan (Assistant Professor, Chemical and Petroleum Engineering, University of Kansas)
Abstract
Accurately describing molecular interactions across diverse chemical environments remains a central challenge in molecular simulation. In particular, systems involving ions, heterogeneous interfaces, and strong polarization effects are often not well captured by conventional fixed-charge force fields, where electronic polarization is treated implicitly. In this seminar, I will introduce Drude polarizable models which explicitly include polarization into molecular simulations. I will also introduce previous work on how parametrization is conducted by matching QM and MM potential energy scans (PES). These include biomolecular interactions such as ion distribution around nucleic acids and proteins, base stacking, and adsorption and separation in porous materials such as zeolites. Overall, polarizable force fields offer a promising pathway toward more predictive and transferable modeling of complex chemical systems spanning both biological and energy-related applications.