Thermodynamic and transport properties of amoxicillin*

The knowledge of solubility has a significant role in many areas of research including pharmaceutical industry. The solubility can be estimated from the calculation of free energy of solvation. Also, the interaction between molecules can be understand from diffusion phenomenon. In this work, we have performed classical molecular dynamics simulations of amoxicillin in two solvents: water and ethanol. The free energy of solvation of amoxicillin in water and ethanol have been estimated at 310 K temperature from thermodynamic integration (TI) and Bennett’s acceptance ratio (BAR) methods. The self diffusion coefficients of both amoxicillin and water have been estimated using Einstein’s relation; and their binary diffusion coefficient using Darken's relation at different temperature. In addition, the effect of system size on diffusion coefficient has been studied; and the viscosity coefficient of water and solution of amoxicillin in water have been estimated at 298 K temperature.