In this paper we have down three theoretical study by using Monte Carlo simulation and Mm+,AMBER and OPLS force field. The calculations were carried out using Hyper Chem professional,release 7.01 package of program. first we have studied the interaction of H2 molecule and He atomwith single-walled carbon nanotube at different temperature. For doing this study we placed H2 andHe in the center an...

The interaction between the solute and the solsent molecules play a crucial role in understanding the various molecular processes involved in chemistry and biochemistry, so in this work the potential energy of active site of azurin have been calculated in solvent by the Monte Carlo simulation. In this paper we present quantitative results of Monte Carlo calculations of potential energies of ...

The energy minimization of a small molecule alone does not automatically stop at a local minimum of the potential energy surface of the molecule if the minimum is shallow, thus leading to folding of the molecule and consequently hampering the generation of the bound conformation of a guest in the absence of its host. This questions the practicality of virtual screening methods that use conforma...

air conditioning refrigerant r134a has value of global warming potential (gwp) 1300, which is much higher than mac directive (gwp below 150) passed in july 2006. this prompted a search for alternative refrigerant with gwp value less than 150. r1234yf is a new refrigerant which has lower gwp value of 4. effect of blower speed has been compared and flammability issue of r1234yf has been addressed...

using the gaussian 2003 software and mp2 /6 – 311+ g method for the c2h4 : o2, co:cl2 andco2:co2 pairs and mp2/6-311++g** method for the co2:h2o pair and b3lyp/6-31g methodfor the o2:o2 pair the optimized interaction energies between two considered pair molecules ofstudied gases(c2h4:o2, co:cl2, co2:h2o, o2:o2 and co2:co2 pairs) as a function of thedistances between the centers of two considere...

in this paper we have down three theoretical study by using monte carlo simulation and mm+,amber and opls force field. the calculations were carried out using hyper chem professional,release 7.01 package of program. first we have studied the interaction of h2 molecule and he atomwith single-walled carbon nanotube at different temperature. for doing this study we placed h2 andhe in the center an...

The potential energy surface of an off-lattice model protein is characterized in detail by constructing a disconnectivity graph and by examining the organisation of pathways on the surface. The results clearly reveal the frustration exhibited by this system and explain why it does not fold efficiently to the global potential energy minimum. In contrast, when the frustration is removed by constr...

the basics of quantum mechanics and statistical thermodynamics were used to predict the potential energy and intermolecular forces of asphaltene molecules. the parameters associated with the chemical structure were also estimated for a specific asphaltene molecule to predict the mie potential function. based on the structural results, a new form of the virial eos with peneloux correction was de...