Density Functional Theory-Guided Drug Loading Strategy for Sensitized Tumor-Homing Thermotherapy

•Limited studies were reported about drug screening by density functional theory.•Our work gains insight into the geldanamycin (GDM) release mechanism in cells.•The isoelectric points of CCM and PDA well match with the pH of endo/lysosome.•GDM can be effectively released in endo/lysosome due to the isoelectric points.•The small HOMO-LUMO energy gap between DHI trimer and GDM facilitates PTT effect.