TITLE:
Molecular Dynamics Simulations of the DNA-CNT Interaction Process: Hybrid Quantum Chemistry Potential and Classical Trajectory Approach
AUTHORS:
Mirzoaziz A. Khusenov, Ermuhammad B. Dushanov, Kholmirzo T. Kholmurodov
KEYWORDS:
Molecular Dynamics; Carbon Nanotube; DNA Molecule; Drug Delivery; DNA-CNT Interaction
JOURNAL NAME:
Journal of Modern Physics,
Vol.5 No.4,
February
21,
2014
ABSTRACT: In this work the quantum chemistry Tersoff potential in
combination with classical trajectory calculations was used to
investigate the interaction of the DNA molecule with a carbon nanotube (CNT).
The so-called hybrid approach—the classical and quantum-chemical modeling, where
the force fields and interaction between particles are based on a definite (but
not unique) description method, has been outlined in some detail. In such
approach the molecules are described as a set of spheres and springs, thereby
the spheres imitate classical particles and the spring the interaction force
fields provided by quantum chemistry laws. The Tersoff potential in hybrid
molecular dynamics (MD) simulations correctly describes the nature of covalent
bonding. The aim of the present work was to estimate the dynamical and
structural behavior of the DNA-CNT system at ambient temperature conditions.
The dynamical configurations were built up for the DNA molecule interacting
with the CNT. The analysis of generated МD configurations for the DNA-CNT
complex was carried out. For the DNA-CNT system the observations reveal an
encapsulation-like behavior of the DNA chain inside the CNT chain. The
discussions were made on possible use of the DNA-CNT complex as a candidate
material in drug delivery and related systems.