Temperature-driven assembly and disassembly of paclitaxel in a responsive polymer system

The data mainly include the initial configurations and electronic structure files of NIP, PTX, and their composite system (Rcluster); the molecular dynamics simulation systems at 300 K (80 ns) and the corresponding binding free energy data; the standalone simulation system of Rcluster; as well as the GROMACS commands used for data extraction and their descriptions, which collectively enable full reproducibility and validation of the results reported in this study.