The second generation Mining Minima method yields binding affinities accurate to within 0.8 kcal/mol for the associations of alpha-, beta-, and gamma-cyclodextrin with benzene, resorcinol, flurbiprofen, naproxen, and nabumetone. These calculations require hours to a day on a commodity computer. The calculations also indicate that the changes in configurational entropy upon binding oppose associ...

The substrates hexobarbital and ethylbenzene have been shown to compete for the spectral binding site of phenobarbital-induced rat hepatic microsomal cytochrome p-450. The two substrates produce different delta Absmax values, and the presence of one substrate does not affect the delta Absmax of the other substrate and vice versa. The respective binding constants for the two substrates are simil...

Many important industrial separation processes based on adsorption operate close to saturation. In this regime, the underlying adsorption processes are mostly driven by entropic forces. At equilibrium, the entropy of adsorption is closely related to the enthalpy of adsorption. Thus, studying the behavior of the enthalpy of adsorption as a function of loading is fundamental to understanding sepa...

A drug molecule should bind to its target with high affinity and selectivity. Because the binding affinity is a combined function of the binding enthalpy and the binding entropy, extremely high affinity requires that both terms contribute favorably to binding. The binding enthalpy, however, is notoriously more difficult to optimize than the binding entropy, a fact that has resulted in thermodyn...

The interaction between isatin-β-thiosemicarbazone (IBT) and calf thymus DNA (CT-DNA) was investigated in physiological buffer (pH 7.4) using Neutral Red (NR) dye as a spectral probe by UV–Vis absorption and fluorescence spectroscopy, as well as viscosity measurements. The IBT is stabilized by intercalation in the DNA ( K [IBT –DNA] =1.03×105 M−1), and displaces the NR dye from the NR–DNA comple...

The charge-transfer complexation reaction between iodine and dibenzo- 18-crown- 6 (DB18C6) has been studied spectrophotometrically in chloroform solution at different temperatures. The resulting donor-acceptor complex was formulated as (DB 18C6…I )I . The spectrophotometric results , as well as the conductivity measurements, indicated that the gradual release of tiiodide ion from its contac...

thermodynamic study on the interaction of β-cd with poly ethylene oxide and poly acrylic acid was performed by isothermal titration calorimetry at 298k. when β-cd is added to the interpolymer complex, competition is created between host-guest and hydrogen bond. enthalpy of interaction between the β-cd and interpolymer complex was calculated using the extended solvation theory. p=1 shows that wi...

The adsorption of volatile organic compounds (VOCs), exemplified by benzene and methylethylketone (MEK), onto seven different types of activated carbon was investigated. Results show that for benzene adsorption the adsorption characteristic energy, enthalpy, free energy and entropy are in the range 17.12-36.86, -20.8 to -44.7, -11.89 to -16.22 kJ/mole and -29.4 to -85.3 J/mole/K, respectively. ...

The thermodynamic stability of equiatomic mixed carbides, commonly referred to as high entropy carbides (HECs), is investigated via the CALculation PHAse Diagrams (CALPHAD) approach for consisting group IVB and VB transition metal well tungsten carbide. Gibbs free energy B1-structured computed using compound formalism while that Bh-structured evaluated a point-defect model. required data CALPHA...