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)本上传数据集包含支撑我们题为《分子动力学与机器学习揭示增强型PET水解酶活性的机制起源》的研究成果的初始输入文件与原始数据。 所含内容如下： - 初始分子动力学（MD）模拟输入文件（蛋白质结构文件、拓扑结构文件、in文件） 如需了解详细研究方法与结果，请参阅对应发表论文。 作者：王佳文（Wang Jiawen）