To investigate whether implicit solvent models are appropriate for mechanistic studies of conformational transition in proteins, a recently developed generalized Born model (GBSW) was applied to a small signaling protein, chemotaxis protein Y (CheY), with different combinations of the phosphorylation state and conformation of the system; the results were compared to explicit solvent simulations...

the solubility of naproxen in binary mixtures of polyethylene glycol 200 (peg 200) + water at the temperature range from 298.0 k to 318.0 k were reported. the combinations of jouyban-acree model + van’t hoff and jouyban-acree model + partial solubility parameters were used to predict the solubility of naproxen in peg 200 + water mixtures at different temperatures. combination of jouyban-acree m...

The ability to accurately model solvent effects on free energy surfaces is important for understanding many biophysical processes including protein folding and misfolding, allosteric transitions, and protein–ligand binding. Although all-atom simulations in explicit solvent can provide an accurate model for biomolecules in solution, explicit solvent simulations are hampered by the slow equilibra...

In N-(2,5-di-tert-butylphenyl)-9-pyrrolidinoperylene-3,4-dicarboximide (5PI) the absorption and emission spectra display large solvatochromic shifts, but, remarkably, the Stokes shift is practically independent of solvent polarity. This unique behavior is caused by the extraordinarily large ground state dipole moment of 5PI, which further increases upon increasing solvent polarity, while the ex...

in this research, a rapid, reliable and selective dispersive liquid-liquid microextraction (dllme) followed by direct injection of microdroplet to graphite furnace atomic absorption spectrometry (gf-aas) method for the determination of ultra-trace amounts of ag(i) was developed. effect of the important experimental parameters on the extraction efficiency of ag(i) was investigated using response...

This application note describes the separation of caffeine on C18 resin using the MultiColumn Countercurrent Solvent Gradient Purification (MCSGP) process. The KNAUER Contichrom® system that is offered in a cooperation of KNAUER and Chromacon is the only system on the market, which can be used in MCSGP mode for difficult separations of biological or non-biological compounds. MCSGP is a counterc...

This paper studies the synthesis and the design of methanol recovery system for TAME reactive distillation process using extraction column with water as a solvent. The design of the extraction column system has not been studied in the literature. The effect of operating conditions such as solvent flowrate, extraction column temperature, and number of equilibrium trays are studied. It is found t...

an efficient and chemoselective procedure for the preparation of 1, 1-diacatates (acylals) from various aldehydes with acetic anhydride in the presence of brønsted acidic ionic liquid [msei]cl as a reusable catalytic system under solvent-free condition at room temperature and short periods of times with excellent yields will be described. the catalyst was easily separated in simple work-up and ...