Stochastic molecular dynamics simulations were performed to investigate the solvation free energy of 15 neutral amino acid side chain analogues in aqueous and five, 1-buty1-3-methylimidazolium ([BMIM])-based ionic liquids. The results in aqueous were found highly correlated with previous experimental and simulation data. Meanwhile, [BMIM]-based RTILs showed better solvation thermodynamics than water to an extent that they were capable of solvating molecules immiscible in water. Non-polar analogues showed stronger solvation in hydrophobic RTIL anions such as [PF6](-) and [Tf2N](-) while polar analogues showed stronger solvation in the more hydrophilic RTIL anions such as [Cl](-), [TfO](-) and [BF4](-). (C) 2014 Elsevier B.V. All rights reserved.