Linear–dendrite copolymers containing hyper branched poly(citric acid) and linear poly(ethylene glycol) blocks PCA–PEG–PCA are promising nonmaterial to use  in nanomedicine. To investigate their potential application in biological systems (especially for drug carries) ONIOM2 calculations were applied to study the nature of particular interactions between drug and the polymeric nanoparticle...

The interaction of dopamine and cysteine for formation of 5-S-cysteinyldopamine are investigated at theHartree-Fock level theory. The structural and vibrational properties of 5-S-cysteinyldopamine are studiedat level of HF/6-31G*.Interaction energy ( AE) is calculated -771.6923 Kcal/mol Rotational energy andthermodynamic parameters around two bond have been determined using HF/3-21G. Changes of...

The viscoelastic effect of rubber material on creation of rolling resistance is responsible for 10-33% dissipation of supplied power at the tire/road interaction surface. So, evaluating this kind of loss is very essential in any analysis concerned with energy saving. The transient dynamic analysis for including the rolling effects of the tire requires long CPU time and the obtained results are ...

The interaction between nanoparticles and biomolecules such as protein andDNA is one of the major instructions of nanobiotechnology research. In this study,we have explored the interaction of adenine nucleic base with a representativegolden cluster (Au13) by using dispersion corrected density functional theory(DFT-D3) within GGA-PBE model of theory. Various active sites ...

A numerical finite difference study has been earned out for two dimensional radiation-natural convection interaction phenomena in a vertical circular pin located at a non-participating (i.e. transparent) fluid. The coupled conservation equations in boundary layer (continuity, momentum, and energy equations) and pin energy equation are solved simultaneously using modified box method and fully im...

The SnO2 films deposited from inorganic precursors via sol–gel dip coating method have been found to be highly sensitive to methanol and ethanol vapor. Three dimensional nano-structure materials have attracted the attention of many researches because the possibility to apply them for near future devices in sensors, catalysis and energy related. The sensitivity and selectivity of SnO2 (110) nano...

The Methotrexate delivery by carbon nanotubes (CNTs) and the structural changes of drugcombination upon the carbon nanotubes and bio thermodynamic of the drug have been studied by molecularcomputational methods. Computational molecular methods have been fulfilled by molecular mechanics methods with four force field, and semi empirical with all methods. We investigate different param...

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...