Ion channels are vitally important biological molecules which selectively transport ions into and out of our cells. How they do this, however, has long been a mystery. We are using polarizable force field simulations to unlock the mystery of ion conduction.
Publications
Thermodynamics of ion binding and occupancy in potassium channels
Zhifeng Jing, Joshua A Rackers, Lawrence Pratt, Chengwen Liu, Susan B Rempe, Pengyu Ren
Chemical Science, Royal Society of Chemistry, 2021