Simulation of the solvation free energies for methane, ethane, and propane and corresponding amino acid dipeptides: a critical test of the bond-PMF correction, a new set of hydrocarbon parameters, and the gas phase-water hydrophobicity scale

Abstract

We have carried out free energy perturbation calculations to determine the relative free energies of solvation in water for methane, ethane, and propane. Experimentally, the relative solvation free energy of methane and ethane is -0.16±0.01 kcal/mol, and the relative solvation free energy of ethane and propane is 0.17±0.04 kcal/mol