Investigation of a QM/MM study on interaction of a carbon nanotube with cytarabine drug in various solvents and temperatures

At the present time, usage of nanotubes in medicinal science and biology is further studied. Nanotubes can pass through cell walls, transfer, and liberate drugs in particular tissues. The goal of this article is to survey the interaction of a nanotube with an anticancer drug. In this study, transferring of an anticancer drug called cytarabine with zigzag (5, 0) carbon nanotube is studied. All computations are surveyed by quantum mechanics and molecular mechanics (MM)/Monte Carlo simulation (in various force fields such as MM+, assisted model building with energy refinement, and optimized potential for liquid simulations) in various temperatures, and their results are achieved in gas phase, water solvent, and methanol solvent, respectively.