2,2,2-trifluoroethanol ~TFE! is a commonly used cosolvent in experimental studies of peptides and proteins. Although concentration-dependent TFE effects have been well studied experimentally, the exact mechanism by which TFE affects the solubility and stability of peptides is still unclear. Here we report molecular dynamics simulations of TFE/water mixtures of different composition in an attemp...

The theory and results of solvent structure control on solute behavior for ordinary chemical reactions, generated in other laboratories (e.g. by Arnett and colleagues), were applied to enzyme reactions in water-organic cosolvent binary mixtures. Three kinds of reactions were studied: (a) catalysis of substrate reactions; (b) denaturation, judged by loss of overall activity; (c) renaturation, ai...

Molecular dynamics simulation techniques have been used to investigate the effect of 2,2,2-trifluoroethanol (TFE) as a cosolvent on the stability of three different secondary structure-forming peptides: the alpha-helix from Melittin, the three-stranded beta-sheet peptide Betanova, and the beta-hairpin 41-56 from the B1 domain of protein G. The peptides were studied in pure water and 30% (vol/vo...

This work focuses on the supercritical region of fluid phase equilibria, just above critical point. It is already known that in this area, two different zones can be distinguished, one where fluids (SCFs) have liquid-like properties, and other SCFs gas-like properties; these being delimited by Widom extrema lines. draws attention to lines, indicating they may serve guide choice process operatin...

PURPOSE To provide predictive cosolvency models, the Abraham solvation parameters of solutes and the solvent coefficients were combined with the Jouyban-Acree and the log-linear models. These models require two and one solubility data points to predict the solubility of drugs in water-cosolvent mixtures. Ab initio prediction methods also were employed and the results were discussed. METHOD Th...

Introduction: Experimental Solubilities of sulfamerazine (SMR) and sulfamethazine (SMT) in some (methanol + water), (ethanol water) (1-propanol cosolvent mixtures were collected from the literature at five temperatures 293.15 to 313.15 K. Methodology: The results analyzed with van’t Hoff, Apelblat modified, Buchowski-Ksiazaczak λh, Hoff-Yaws model, twoparameter Weibull function model. It was de...