The performance of the single-walled carbon nanotube covalently modified with polyethylene glycol to delivery of Gemcitabine anticancer drug in the aqueous environment

Heidar Moradnia, Heidar Raissi & Mahnaz Shahabi
A computational investigation of Gemcitabine drug adsorption on the single-walled carbon nanotube covalently modified with polyethylene glycol in a series of the configurations is studied using density functional theory calculations. It is observed that O…H hydrogen bonds are the dominating intermolecular interactions during the complex formation between anti-cancer drug and the nanotube. The studied hydrogen-bonded complexes are treated theoretically to elucidate the nature of the intermolecular hydrogen bonds, geometrical structures, the binding energy and electron...
This data repository is not currently reporting usage information. For information on how your repository can submit usage information, please see our documentation.