Degrading high-crystallinity PET is still a challenge for current PET hydrolases due to the enzyme binding site structure and poor enzyme adsortion to the PET surface. Recently, carbohydrate-binding modules (CBMs) were evaluated as possible anchoring proteins that could enhance the concentration of PET hydrolases at the crystal film surfaces and, consequently, facilitate catalysis. As such, accurate modeling of protein-PET interactions in multiple media is essential for designing better PET hydrolases or new technologies that could enhance PET degradation.