Mechanistic Origins of Enhanced PET Hydrolase Activity from Molecular Dynamics and Deep Learning-Assisted Network Analysis

This upload contains the initial input files and raw data supporting the findings of our study titled "Mechanistic Origins of Enhanced PET Hydrolase Activity from Molecular Dynamics and Deep Learning-Assisted Network Analysis". Contents include: - Initial molecular dynamics (MD) simulation input files (protein structures, topology files,in files)、and postprocessing analysis scripts(.py and .tcl) More informations, please refer to the corresponding publication. Author: Wang Jiawen (王佳文)