For the MS force field simulations, we calculated the energy profiles for the "PTBT constituent monomer", using both OPLS-AA and OPLS-AA/corr. force fields. The energy profile for OPLS-AA (Fig. Similar to the "Free TBT monomer" case, we applied the corrections to the "CA", "CW", "CS" and "S" atom types as reported in Table . 4. These corrections significantly improved the binding energy landscape, ensuring it closely resembles the DFT-derived binding energy landscape. The effectiveness of our approach is evident when comparing Fig. (a) with Fig. (c), showcasing a notable consistency between the two energy landscapes.