Molecular dynamics properties of varying amounts of the anticancer drug gemcitabine inside an open-ended single-walled carbon nanotube

► 1-6 Gemcitabine drugs confined inside SWCNT were studied using MD simulation. ► At low content, two adjacent drugs moved together due to π-π stacking formation. ► At high content, the close contact of drugs promotes hydrogen bonding among drugs. ► The drug-drug interaction is an important factor for design of releasing process.