With the goal in mind of developing new and much-improved drug anchoring regimes, we strategically modified the organic linker of IRMOF-16 by introducing hydroxyl groups. In this way, we improved the interaction energy of the anticancer drug gemcitabine with the nano-carrier by 40% compared to the unmodified one. Moreover, our simulations revealed high drug loading capacity in the OH-functionalized-IRMOF-16 (4343 mg/g), outperforming other drug storage materials. Drug release profiles, obtained via Grand Canonical Monte Carlo simulations, confirmed slower drug release in the case of the OH-functionalized IRMOF. (C) 2017 Elsevier B.V. All rights reserved.