theoretical study of molecular mechanics methods on clonidine drug-carbon nano cone
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abstract
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.
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Journal title:
journal of physical & theoretical chemistryISSN
volume 11
issue 1 2014
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