SLC12A2 and brain disorder: brain disorders including neurodevelopmental, neurodegenerative,neurological, disorders, hydrocephalus, as well as cancer.3−7 Motivated by the recent structural data on NKCC1 in different conformations—IOand OO states—we built and simulated atomistic models of human NKCC1, where the transporter is embedded in the membrane.We used these models to run multiple μs-long MD equilibriumand enhanced sampling simulations of those key IO and OO states andcapture the exact protein dynamics for IO ↔ OO transitions.