We started our simulations from a bound state TEETOA-G1 structure. We first minimized the system until forces were below a tolerance of 2.39 kcal/mol (10 kJ/mol by default via OpenMM) using the L-BFGS optimization algorithm . Then 1 ns of NVT equilibration was performed at 298.15 K with all heavy atoms on the host and guest restrained (50 kcal/mol/Å 2 ). Long-range electrostatics were calculated using Particle Mesh Ewald (PME) with nonbonded cutoffs of 10 Å. After that a series of NPT equilibration (2 ns for each) with decreasing restraints (a decrement of 5 kcal/mol/Å 2 in each run) were performed until the restraints were fully turned off. Then another 2 ns NPT run was performed without any restraints. The resulting conformation was confirmed as a bound state before the production phase.