Thermodynamic and kinetic parameters estimated from MD simulations are in reasonable agreement with experimentally measured values.

The thermodynamic and kinetic parameters were calculated from the four state MSM based on the mean first passage time (MFPT), kon = 1/(MFPTonC), koff = 1/MFPToff where C is the benzene concentration, 9.55 mM. The standard binding free energies were calculated based on the stationary populations (shown in Table 2) of bound and unbound macrostates as obtained from the MSM [20]. Unless specified, the experimental values refer to those from the NMR study by Dahlquist and coworkers [8] and are used for all comparisons.