期刊
JOURNAL OF NANOSTRUCTURE IN CHEMISTRY
卷 3, 期 1, 页码 -出版社
SPRINGER HEIDELBERG
DOI: 10.1186/2193-8865-3-71
关键词
Hartree-Fock (HF) theory; Fluorouracil; Carbon nanotube; Force field
资金
- Islamic Azad University
In this study, we have carried out the calculation for the interaction of fluorouracil anticancer drug with carbon nanotube using Hartree-Fock theory with 3-21G basis set and molecular mechanic/Monte Carlo simulation (with MM+, AMBER, and OPLS force field) in the gas phase, methanol, and water solvents at various temperatures (298 up to 312 K). The obtained results of potential energy, Gibbs free energy, enthalpy, entropy, and dipole moment value changes are compared in gas phase, methanol, and water, and the temperature effects on the stability of the interaction between fluorouracil anticancer drug and carbon nanotube in gas phase, methanol, and water solvents.
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