2022
DOI: 10.5155/eurjchem.13.1.69-77.2188
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Abstract: Chemotherapy is one of the most valuable and widely available option in cancer treatment. However, a method of delivering the drug to achieve a therapeutic effect still a considerable challenge. Therefore, this study seeks to identify the non-bonding interaction of 5-fluorouracil anticancer drug with a single walled carbon nanotube and a Cellulose bio-fiber using density functional theory and molecular mechanics simulations. To do that, adsorption locator and DMol3 modules were utilized to determine the electr… Show more

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“…32 Another study has shown that the nickel modification can improve the adsorption of water molecules on anatase-TiO 2 , rutile-TiO 2 , and ZnO photoanodes, enhancing their photoelectrochemical performance. 61 Particularly, Adsorption Locator for modelling has been broadly used for evaluating the adsorption interaction or non-bonded energies of organic and water molecules for various applications, including biomolecule/surface interactions, 62 adsorption of SiF 4 and HF gaseous molecules at the molecular level, 63 next-generation protein-based biosensor surfaces, 64 catalyst/adsorbents for oil recovery and viscosity reduction process, 65 drug delivery tool in biological systems, 66 etc. Here, the influence of the Al 3+ –Mg 2+ dual substitution on the adsorption of water molecules on the BaTaO 2 N(110) surfaces was also explored by combined Molecular Dynamics and Monte-Carlo computer simulation.…”
Section: Resultsmentioning
confidence: 99%
“…32 Another study has shown that the nickel modification can improve the adsorption of water molecules on anatase-TiO 2 , rutile-TiO 2 , and ZnO photoanodes, enhancing their photoelectrochemical performance. 61 Particularly, Adsorption Locator for modelling has been broadly used for evaluating the adsorption interaction or non-bonded energies of organic and water molecules for various applications, including biomolecule/surface interactions, 62 adsorption of SiF 4 and HF gaseous molecules at the molecular level, 63 next-generation protein-based biosensor surfaces, 64 catalyst/adsorbents for oil recovery and viscosity reduction process, 65 drug delivery tool in biological systems, 66 etc. Here, the influence of the Al 3+ –Mg 2+ dual substitution on the adsorption of water molecules on the BaTaO 2 N(110) surfaces was also explored by combined Molecular Dynamics and Monte-Carlo computer simulation.…”
Section: Resultsmentioning
confidence: 99%