▎ 摘　　要

In order to quantitatively account of tegafur drug interaction with graphene oxide nanosheet, various geometrical structures are examined to study the detailed effects of drug adsorption on the structural properties, interaction energy and charge transfer of the studied complexes at the microscopic level using the density functional theory study. The bond paths at the quantum theory of atoms in molecules' bond critical points show that the considered complexes are stabilized by the O horizontal ellipsis H hydrogen bond intermolecular interactions. In addition, the molecular dynamics simulations are applied to simulate drug release in response to the temperature change in the physiological pH. The increasing the temperature of the simulation system from 310 to 315 K has the effect of decreasing the strength of intermolecular attraction and subsequently, liberation of the adsorbed drugs from the surface of the nanosheet is observed. Communicated by Ramaswamy H. Sarma