Used appropriately and judiciously, thermodynamic parameters can offer insight into the energetics of protein-ligand interactions that is not readily attainable by other means. The utility or application of thermodynamic analysis has traditionally been considered more the domain of (bio)chemistry than biology. However, the modern recognition of an interface in the case of protein-ligand interac...

Some thermodynamic quantities were obtained for the interactions of poly [2-(3-mesityl-3-methylcyclobutyl)2-hydroxyethyl methacrylate] with alcohols, ketones, acetates, aromatics and alkanes by inverse gas chromatography in the temperature range 160-200◦C. The specific retention volumes, V ◦ g , weight fraction activity coefficients of solute probes at infinite dilution, Ω1 , Flory-Huggins ther...

the effect of impurities on quantum chemical parameters of single-walled nanotubes (swnts) was studied using density functional theory (dft). the density of states (dos), fermi energy and thermodynamic energies of (5,5) carbon nanotubes were calculated in the presence of nitrogen impurity. it was found that this nanotube remains metallic after being doped with one nitrogen atom. the partial den...

The interaction of Toluidine blue with Sodium Alginate has been investigated by spectrophotometric method. The polymer induces metachromasy in the dye as evidenced from the considerable blue shift in the absorption maxima of the dye. The interaction constant and thermodynamic parameters of polymer-dye interaction have been determined. The effect of alcohols on the reversal of metachromasy has b...

Considerable work has been published on mathematically coupled nonlinear differential equations by neglecting thermodynamic coupling between heat and mass flows in reaction-transport systems. The thermodynamic coupling refers that a flow occurs without or against its primary thermodynamic driving force, which may be a gradient of temperature, or chemical potential, or reaction affinity. This st...

The interaction of Fe2+ ion with Pyrazole was theoretically studied by Gussian 03, software at HF/(LanL2DZ+6-31G) and HF/ (LanL2DZ+6-31G (d)) levels in gas phase and solution. In this study acompartion between optimized structures of Pyrazole molecule in aspect of thermodynamicparameters such as enthalpy (H°), Gibbs free energy (G°) and entropy (S°) in presence of metallic ion(Fe2+), was perfor...

the purpose of this research is to investigate thermoeconomic optimization and exergy analysis of transcritical co2 refrigeration cycle with an ejector. after modeling thermodynamic equations of elements and considering optimization parameters of emerging temperature of gas of cooler (tgc) , emerging pressure of cooler's gas (pgc) , and evaporative temperature (tevp) , optimization of targ...

in this paper, a new combined power and refrigeration cycle is proposed, which combines the rankin power cycle and the ejector refrigeration cycle. this combined cycle produces both power output and refrigeration output simultaneously. this cycle is driven by the flue gas of gas turbines, industrial waste heats, solar energy and geothermal energy. an exergy analysis is performed to guide the th...

The aim of thermodynamic integration is to compute the difference in a thermodynamic property (usually the free energy) of the system between some reference state and the state of interest. To measure the free energy change from initial to final state, thermodynamic parameters characterizing the system are changed infinitely slowly so that at each stage along the path the system is in equilibri...

influence of aluminum, gallium, indium- doping on the boron-nitride nanotubes (bnnts) investigated with density functional theory (dft) and hartreefock (hf) methods. for this purpose, the chemical shift of difference atomic nucleus was studied using the gauge included atomic orbital (giao) approch. in the following, structural parameter values, electrostatic potential, thermodynamic parameters,...