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Study of DNA base-Li doped SiC nanotubes in aqueous solutions: a computer simulation study
Authors:Sepideh Ketabi  Seyed Majid Hashemianzadeh  Morteza MoghimiWaskasi
Institution:1. Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran
2. Molecular Simulation Research Laboratory, Departments of Chemistry, Iran University of Science and Technology (IUST), Tehran, Iran
Abstract:Due to the importance of soluble nanotubes in biological systems, computational research on DNA base functionalized nanotubes is of interest. This study presents the quantitative results of Monte Carlo simulations of Li-doped silicon carbide nanotubes and its nucleic acid base complexes in water. Each species was first modeled by quantum mechanical calculations and then Monte Carlo simulations were applied to study their properties in aqueous solution. Solvation free energies were computed to indicate the solvation behavior of these compounds. The computations show that solvation free energies of the complexes of DNA bases with Li-doped SiC nanotubes are in the order: thymine > cytosine > adenine > guanine. The results of complexation free energies were also used to study the stability of related structures, which indicate that thymine-Li-doped SiC nanotubes produce the most stable compound among the four DNA base complexes.
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