We investigated the performance of the recently developed SPC/L model for liquid water, as a pure liquid, in binary mixtures with DMSO, and as a solvent model in a peptide folding simulation. Additionally, in order to test the compatibility with the GROMOS biomolecular force field, free energies of hydration of a set of representative compounds were computed. The results are compared to those f...

The capability of the extended forms, of two well established cosolvency models, i.e. the combined nearly ideal binary solvent/Redlich-Kister equation and the modified Wilson model, used to predict the solute solubility in non-aqueous ternary solvent mixtures is presented. These predictions are based on the measured solubilities of anthracene in binary solvent mixtures. As a result the values o...

Distribution behavior of mandelic acid enantiomers was examined in an aqueous-organic solvent of a two-phase system containing L-tartarate. The influences of pH, length of alkyl chain of Ltartarate, organic solvent, concentration of phosphate salt and time of chiral extraction on partition coefficient (k) and separation factor (α) were investigated, respectively. With the rise of pH, k decrease...

Recent extension of mean spherical approximation (MSA) for electrolyte solution has been employed to investigate the non-ideality in Born-free energy of solvation of a rigid, mono-positive ion in binary dipolar mixtures of associating (ethanol–water) and non-associating (dimethylsulfoxide– acetonitrile) solvents. In addition to the dipole moments, the solvent size ratio and ion size have been t...

Some drugs have low bioavailability due to their poor aqueous solubility and/or slowdissolution rate in biological fluids. Stiripentol (STP) is a novel anticonvulsant drug that isstructurally unrelated to the currently available antiepileptics. It has poor aqueous solubilityand its solubility has to be enhanced accordingly. Polyethyleneglycol 6000 (PEG-6000) iscommonly utilized as a hydrophilic...

Thermal field-flow fractionation (ThFFF) is capable of separating a wide molecular mass range of polymers by their molecular mass (Mr) and chemical composition. However, retention and resolution decrease significantly for polymers with Mr<20 kDa. Various approaches for increasing the retention of low Mr (<15 kDa) polymers were investigated. Our results showed that temperature conditions and sin...