Mechanistic Origins of Enhanced PET Hydrolase Activity Revealed by Molecular Dynamics and Machine Learning

This upload contains the initial input files and raw data supporting the findings of our study titled "Mechanistic Origins of Enhanced PET Hydrolase Activity Revealed by Molecular Dynamics and Machine Learning". Contents include: - Initial molecular dynamics (MD) simulation input files (protein structures, topology files,in files) For detailed methodology and results, please refer to the corresponding publication. Author: Wang Jiawen (王佳文)