Replication Data for: Exploring the Esterase Catalytic Activity of Minimalist...

Output files of the AIMD and ONIOM calculations performed for the article entitled "Exploring the Esterase Catalytic Activity of Minimalist Heptapeptide Amyloid Fibers". The...本数据集为题为《探索极简七肽淀粉样纤维的酯酶催化活性》的论文所开展的AIMD（从头算分子动力学，ab initio Molecular Dynamics）与ONIOM（自定义N层整合分子轨道-分子力学方法，Our Own N-layer Integrated molecular Orbital molecular Mechanics）计算的输出文件。该……