Temperature-driven assembly and disassembly of paclitaxel in a responsive polymer system
Published: 24 March 2026| Version 1 | DOI: 10.17632/fc7f6bvxyn.1
Contributors:
Qijiang Shu, , Xiaokun Hua, Yong Qiu, Yunpeng LuanDescription
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.
Files
Categories
Biophysical Chemistry, Molecular Simulation, Nanobiotechnology