In this study, we utilized the BS-ISA and ISA-Pol approaches, as implemented in Cam-casp7, to compute asymptotic atomic parameters. However, the method ISA-Pol is computationally intensive, generally limiting their application to molecules with no more than dozens of heavy atoms. Furthermore, the chemical and conformational complexity of proteins grows exponentially with increasing atom numbers, making it impossible to sample an entire protein. In this work, we rely on the locality of asymptotic parameters, assuming that atom parameters can be fully determined by its local environment, so they can be computed in small fragments and safely transferred to larger proteins. To systematically fragment the protein systems, we adopted the AQML 64 approach as depicted in Figure .