Molecular Modeling Investigation of an Anti-cancer Agent Joint to SWCNT Using Theoretical Methods

• Published in: Fullerenes, nanotubes, and carbon nanostructures Vol. 22; no. 8; pp. 738 - 751
• Main Authors: Mollaamin, F., Monajjemi, M., Mehrzad, J.
• Format: Journal Article
• Language: English
• Published: Philadelphia, PA Taylor & Francis 01-06-2014
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Cross-disciplinary physics: materials science; rheology; DFT; Electron states; Exact sciences and technology; Langevin dynamic; Materials science; Methods of electronic structure calculations; molecular dynamic; Monte Carlo; Nanoscale materials and structures: fabrication and characterization; Nanotubes; NMR; Physics; Vinblastine-SWCNT; Potential energy; Temperature dependence; Vinblastine-SWCNT; Active site; Molecular dynamics method; Molecular dynamics; Theoretical study; Langevin dynamic; Carbon; Singlewalled nanotube; NMR; DFT; Monte Carlo; Temperature effects; Density functional method; Modelling; Nuclear magnetic resonance; molecular dynamic
• ISSN: 1536-383X; 1536-4046
• DOI: 10.1080/1536383X.2012.731582

The investigation of vinblastine intra single-walled carbon nanotube (SWCNT) has been studied by theoretical methods, and the best structural and functional vinblastine has been established. These results show the minimized structure of vinblastine intra SWCNT, calculated potential energy for important dihedral angles, and the effect of temperature on geometry of optimized structure. However, the vinblastine- SWCNT compound has been displayed different spectrum of gas phase and solvent NMR by GIAO and CSGT approximations, which appears the results of the determination of the number of active sites in vinblastine- SWCNT using the Onsager method that the O29 has the most shifting at indicated model, and it has been reflected mostly the transfer of vinblastine- SWCNT to a less polar environment.