The addition of three N-terminal histidines to β-lactamase inhibitor protein was shown experimentally to increase its binding potency to an Au(111) surface substantially but the binding mechanism was not resolved. Here, we propose a complete adsorption mechanism for this fusion protein by means of a multi-scale simulation approach and free energy calculations. We find that adsorption is a three...

The interplay of physical and chemical processes in the heterogeneous catalytic synthesis of methanol on the ZnO(0001) surface with oxygen vacancies is expected to give rise to a complex free energy landscape. A manifold of intermediate species and reaction pathways has been proposed over the years for the reduction of CO on this catalyst at high temperature and pressure conditions as required ...

Mesoporous TiO2-SiO2 nanocomposite (TS) was synthesized via sol-gel method and Amino-functionalized using 3-(aminopropyl) triethoxysilane. prepared amino-functionalized TiO2-SiO2 (NH2TS) was evaluated for eliminating radioactive Th(IV) ion in comparison with (TS). The prepared nanocomposites were characterized using FT-IR,  XRD, DSC-TGA...

Periodic density functional theory (DFT) has been used to study the coadsorption of hydrogen and benzene on Pd(111). The most stable coverages are predicted by constructing the thermodynamic phase diagram as a function of gas-phase temperature and pressure. The common approximation that neglects vibrational contributions to the surface Gibbs free energy, using the PW91 functional, is compared t...

The removal of crystal violet from aqueous solution by NiFe2O4 magnetic nanoparticles treated with sodium dodecyl sulfate was investigated. The modified magnetic nanoparticles were prepared by chemical reaction of a mixture of Ni+2 and Fe+3 ions mixture in aqueous solution at the presence of ammonia and then sodium dodecyl sulfate was utilized as an ionic surfactant to modified the obtained mag...

The free energies of immersion for three hydroxyapatite samples of different origin and method of preparation were determined from water adsorption isotherms at 20 and 25 C. The free energies varied with the temperature of the isotherm, changing linearly with the outgassing temperature in the range of 20 and 300 C. The samples outgassed at 300 C yielded free energy of immersion values of 365, 4...

We present a study of the adsorption of two peptides at the octane-water interface. The first peptide, Lac21, exists in mixed monomer-tetramer equilibrium in bulk solution with an appreciable monomer concentration. The second peptide, Lac28, exists as a tetramer in solution, with minimal exposed hydrophobic surface. A kinetic limitation to interfacial adsorption exists for Lac28 at moderate to ...

The natural estrogen 17β-estradiol (E2) is one of the known endocrine disrupting chemicals (EDCs) that have been entering water systems via human and animal waste products. The adsorption kinetics and thermodynamics of nylon membranes used in a filter for the removal of 17β-estradiol (E2) in water were studied. Experimental results showed that a linear adsorption isotherm was applicable over th...

Optimization of Cd (II), Zn (II) and Cu (II) biosorption from contaminated water were performed as function of parameters (pH, contact time, initial metal ions concentration and yeast dose). The experimental results showed that the highest equilibrium adsorption capacity at the optimum pH were 8.5 for Cd (II) and 6 for Zn (II) and 6 for Cu (II). Optimum pH values were carried out to evaluate ot...