Thermo–pH dual-responsive nanocarriers enable multiscale-controlled antitumor drug resveratrol release via molecular remodeling and electronic decoupling
Description
This study constructs a complete dataset based on quantum chemical calculations and all-atom molecular dynamics simulations to elucidate the recognition, encapsulation, and stimulus-responsive release mechanisms of resveratrol (RES) in the NP nanocarrier system. The dataset includes optimized geometries and electronic structure information of RES, NP, NPH⁺, and their representative cluster structures, which are used to analyze electrostatic potential distributions and intermolecular interaction characteristics. It also provides the fully equilibrated simulation system at 298 K (System-298K-100ns) for investigating the self-assembly and encapsulation processes under ambient conditions. The Cluster-simulation system and ClusterH⁺-simulation system are designed to simulate the evolution of intermolecular interactions and conformational changes under thermo-responsive and pH-responsive conditions, respectively, in order to clarify the environment-triggered drug release mechanism. All initial files required for production simulations, together with the corresponding GROMACS commands used for data extraction, are provided to ensure reproducibility and data transparency.