Molecular Dynamics Simulation Data and Analysis Workflow for Studying Bivalen...

The underlying study focused on ligand binding of bivalent ligands to the guanidine-II riboswitch. The dataset was generated using MD simulations and Machine Learning (ML)...本项基础研究聚焦于双价配体与胍-II型核糖开关（guanidine-II riboswitch）的配体结合过程。本数据集通过分子动力学（Molecular Dynamics，MD）模拟与机器学习（Machine Learning，ML）方法生成。