Final QUBE force fields were output as xml files, and all MD simulations were performed using OpenMM 20 on GPUs with python scripts (Supporting Data). A single PTZ-DBTO2 molecule was solvated in a 5x5x5 nm 3 box of each host using the insert-molecules function of the GROMACS package. Periodic boundary conditions (PME for non-bonded forces) and the NPT ensemble (achieved with the Langevin integrator and the Monte Carlo barostat)