In this study, we perform titration calculations for 14 structurally diverse small molecules binding to MUP1 and are shown in Fig. . Titrations were performed over 17 B values between -25 and -12, loosely corresponding to a concentration range of nanomolar to millimolar. In each cycle, a GCNCMC move was attempted for every 1 ps of MD. The GCMC sphere for titration calculations was defined between Phe74 and Leu123 with a radius of 5.5 Å to cover the binding site. In the simulations of MUP1, to avoid wasting computational time at the high and low concentrations, where moves are rarely accepted, the simulations were terminated after 200 consecutive rejected moves. We aim to provide a more rigorous solution for identifying convergence in the future.