Mathematical and Computational Methods in Quantum Chemistry

Hybird QM/MM methods for biophysics and solid/liquid interfaces

Qiang Cui

University of Wisconsin-Madison

I'll discuss several topics related to hybrid QM/MM methods for biophysics and solid/liquid interface applications. These include free energy calculations, free energy path analyses and enhanced sampling. In addition to developments, I'll also highlight several challenges that I hope fruitful collaboration with the mathematics community will help to tackle.