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In this study, we investigated the binding of Clonidine Drug (C 9 H 9 Cl 2 N 3 ) with zigzag single walled Carbon Nanotubes (SWCNTs) (5, 0) and a length of 5 R” A by theoretical methods of theory (NMR, NBO, HOMO- LUMO Gap energy, Calculations) using Gaussian-09 software package. Then, Simulation was done in MM + , AMBER and OPLS force fields by Monte Carlo method in HyperChem. Three important energy parameters – Potential Energy, Kinetic Energy and Total Energy-calculated in five different simulating temperatures (308, 310, 312, 314 and 316 Kelvin) were used for computation and good resultswere obtained.

The Investigation of Different Properties of Clonidine Drug Binding to Carbon Nanotube: A Theoretical Study