Theoretical study of molecular mechanics methods on clonidine drug-carbon nano cone

In this study, geometrical optimizations of Clonidine Drug were carried out with the HF/6-31g basis sets .Then, drug was put covalently to carbon nanocone with (5, 1) structure and a length of 150A. We use chem Office software and hyper chem at the end data will be presented as tables and Figs. Simulation was done in MM+, AMBER and OPLS force fields by Monte Carlo method. 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 results were obtained.