AE1 MD simulation data

MD simulation setups and results for the AE1 system, including the configuration files and corresponding input files (pdb/psf/...) for the equlibration systems (IF1/OF and IF2/IF2), SMD simulations, SMwST simulations and BEUS simulations . Trajectories for the two equilibrium simulations and biased conformational change are also included. Water is removed from the trajectories. Source data for the figures.针对AE1体系的分子动力学（Molecular Dynamics, MD）模拟搭建方案与计算结果，包含用于平衡体系IF1/OF及IF2/IF2的配置文件与对应输入文件（含PDB、PSF等格式文件），同时涵盖SMD模拟、SMwST模拟与BEUS模拟相关内容。此外还包含两组平衡模拟与带偏构象变化过程的轨迹数据，所有轨迹均已去除水分子。本数据集同步提供对应图表的源数据。