The thermodynamic of the known and very effective catalytic system, hydrogen peroxide (H2O2) and methyltrioxorhenium (MTO) is studied in different solvents using UV-Visible spectroscopic method. The thermodynamic parameters (ΔG, ΔH and ΔS) for two equilibrium reactions, MTO + H2O2 ⇌ A + H2O and A + H2O2 ⇌ B.H2O (A, [MeRe(O)2(O2)]; B.H2O, [MeRe(OH2)(O)(O2)2]), are determined. The obtained free e...

The design of specific inhibitors against the Hsp90 chaperone and other enzyme relies on the detailed and correct understanding of both the thermodynamics of inhibitor binding and the structural features of the protein-inhibitor complex. Here we present a detailed thermodynamic study of binding of aryl-dihydroxyphenyl-thiadiazole inhibitor series to recombinant human Hsp90 alpha isozyme. The in...

We implemented a coarse-graining procedure to construct mesoscopic models of complex molecules. The final aim is to obtain better results on properties depending on slow modes of the molecules. Therefore the number of particles considered in molecular dynamics simulations is reduced while conserving as many properties of the original substance as possible. We address the problem of finding nonb...

an analytical equation of state was applied to calculate the thermodynamic properties for argon.the equation of state is that of song and mason. it is based on a statistical-mechanical perturbationtheory of the hard convex bodies and can be written as fifth-order polynomial in the density. thereexist three temperature-dependent parameters: the second virial coefficient, an effective molecularvo...

Surfactant-dye interactions are very important in chemical and dyeing processes. The dyes interact strongly with surfactant and show new spectrophotometric properties, so the UV-vis absorption spectrophotometric method has been used to study this process and extract some thermodynamic parameters. In this work, the association equilibrium between ionic dyes and ionic surfactant were studied by a...