Prediction of partition coefficients and infinite dilution activity coefficients of 1-ethylpropylamine and 3-methyl-1-pentanol using force field methods

The octanol–water partition coefficients (Ko/w) and infinite-dilution activity coefficients (γ∞) of 1-ethylpropylamine and 3-methyl-1-pentanol were predicted based on free energy calculations. The multi-configuration thermodynamic integration (TI) method was applied with molecular dynamics simulations to calculate free energy changes. With optimized simulation options and force field parameters the calculated free energy changes were highly precise (uncertainties