Theoretical study of molecular mechanics methods on clonidine drug-carbon nano cone
محورهای موضوعی : Journal of Physical & Theoretical ChemistryZohreh Yousefian 1 , Karim Zare 2
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کلید واژه: Theoretical, Molecular Mechanic, Clonidine Drug, Nano Cone,
چکیده مقاله :
In this study, geometrical optimizations of Clonidine Drug were carried out with the HF/6-31g basissets .Then, drug was put covalently to carbon nanocone with (5, 1) structure and a length of 150A. Weuse 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. Threeimportant energy parameters Potential Energy, Kinetic Energy and Total Energy- calculated in fivedifferent simulating temperatures (308, 310, 312, 314 and 316 Kelvin) were used for computation andgood results were obtained.
