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

Abstract

In this study, geometrical optimizations of Clonidine Drug were carried out with the HF/6-31g basis<br />sets .Then, drug was put covalently to carbon nanocone with (5, 1) structure and a length of 150A. We<br />use chem Office software and hyper chem at the end data will be presented as tables and Figs.<br />Simulation was done in MM+, AMBER and OPLS force fields by Monte Carlo method. Three<br />important energy parameters – Potential Energy, Kinetic Energy and Total Energy- calculated in five<br />different simulating temperatures (308, 310, 312, 314 and 316 Kelvin) were used for computation and<br />good results were obtained.