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In this study, the molecular dynamics (MD) simulations are applied to elucidate the mechanisms governing the dynamics and binding strength of Tegafur (TG) anticancer drug interacting with two-dimensional carbon-based nanomaterials including hydroxyl (G-OH) and carbonyl (G-CO) functionalized Graphene nanosheets as well as Graphene oxide (GO). It is found that Tegafur drug exhibits the strongest affinity...
In this work, the behavior of a water nano-droplet on hydrophilic graphene oxide (GO) is studied at high temperatures using molecular dynamics simulation. The results showed that, with increasing temperature, spreading would overcome the evaporation of water molecules on the surface of GO. At high temperatures, the regime changes from partial to total wetting. After the spreading is complete and the...
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