Title of article
Studies of ab initio and Monte Carlo simulation on interaction of fluorouracil anticancer drug with carbon nanotube
Author/Authors
Zare, Karim Department of Chemistry - Shahid Beheshti University - Evin, Tehran , Najafi, Fahimeh Department of Chemistry - Roudehen Branch - Islamic Azad University, Roudehen , Sadegh, Hamidreza Department of Chemistry - Shahr-e- Qods Branch - Islamic Azad University, Tehran , Shahryari ghoshekandi, Ramin Department of Chemistry - Shahr-e- Qods Branch - Islamic Azad University, Tehran
Pages
8
From page
1
To page
8
Abstract
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.
Keywords
Hartree-Fock (HF) theory , Fluorouracil , Carbon nanotube , Force field
Journal title
Astroparticle Physics
Serial Year
2013
Record number
2436067
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