The prevalence of salt bridges across protein binding interfaces is surprising given the significant costs of desolvating the two charged groups upon binding. These desolvation costs, which are difficult to examine using laboratory experiments, have been computed in previous studies using the Poisson-Boltzmann (PB) implicit solvent model. Here, for the first time, we directly compare the PB imp...

A series of A₃B and A₄ type mesoporphyrinic complexes were synthesized with superior yields using microwave irradiation under solvent-free conditions. The structures of the complexes were confirmed using elemental analysis, FT-IR, UV-Vis, EPR and NMR spectral data. The influence of environmental polarity on spectral properties of the mesoporphyrinic complexes was investigated. The obtained resu...

The effects of solvent on molecular processes such as excited state relaxation and photochemical reaction often occurs in a nonequilibrium regime. Dynamic processes such as these can be simulated using excited statemolecular dynamics. In this work, we describe methods of simulating nonequilibrium solvent effects in excited statemolecular dynamics using linear-response time-dependent density fun...

Aerogels are three-dimensional ultra-light porous structures whose characteristics make them exciting candidates for research, development and commercialization leading to a broad scope of applications ranging from insulation and catalysis to regenerative medicine and pharmaceuticals. Biopolymers have recently entered the aerogel foray. In order to fully realize their potential, progressive str...

A study was conducted to develop a solvent system that will clean egg yolk samples and concentrate cholesterol oxides effectively before analysis. Cholesterol oxide standards or lipid samples (0.2 g) loaded onto a silicic column were washed with a portion of Solvent I (hexane/diethyl ether, 9:1, vol/vol) and then with Solvent II. Four different Solvent II preparations (Solvent IIa, hexane:ethyl...

Extraction of acetic acid from an aqueous solution was carried out in a laboratory scale sonicator using ethyl acetate as a solvent. The results were compared with and without the effect of sonication. A significant separation of acetic acid was found as a result of sonication. The effect of mixing time, feed composition, and solvent to feed ratio was investigated. The effect of time required f...

Cadmium sulfide nanoparticles were grown using wet chemical method by dissolving the reactants of cadmium acetate and sodium sulfide in the presence of thioglycerol (TG) as capping agent in ethanol solvent. Different nanoparticle sizes and size distribution were obtained through varying the molarities of thioglycerol. At higher TG concentration, synthesis provides a nearly monodisperse nanopart...

The energy of the frontier molecular orbitals and reactivity indices such as chemical potential, hardness, and electrophilicity of neutral and charged molecules have been investigated in aqueous solution using explicit model for the solvent with the sequential Monte Carlo/quantum mechanics methodology. The supermolecular structures of the solute-solvent system were generated by Monte Carlo simu...

In this chapter the fundamental aspects involved in biological treatment processes applied for the removal of nitrogen from wastewaters are described. A comprehensive review of the literature is provided including kinetic, microbiological and biochemical aspects of nitrification, denitrification and anammox, as well as key operational parameters affecting the processes. This information is rele...