Modeling and Simulation of Thermodynamic Properties of l‑Alanyl‑l‑Glutamine in Different Solvents

Abstract

The solubility of l-alanyl-l-glutamine (Ala-Gln) in pure water and ethanol–water mixed solvents was measured using a synthetic method from 283.15 to 313.15 K. Molecular dynamics simulation was carried out to explain the effect of ethanol content on the solubility of Ala-Gln. The radial distribution function was used to evaluate the interactions between solute molecules and solvent molecules. The solubility data was correlated by four thermodynamic models, including the hybrid model, Wilson model, NRTL model, and UNIQUAC model. It was found that the NRTL model could give better correlation results than the other models. The dissolution properties of Ala-Gln solutions, including the free Gibbs energy, the dissolution enthalpy, and the dissolution entropy, were calculated by using the modified van’t Hoff equation