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A new technique is proposed to compute by Monte Carlo (or molecular dynamics) computer simulation the hydration free energy differences. The method, called finite difference thermodynamic integration, is a combination of the thermodynamic integration and the perturbation method. It was compared with thermodynamic integration over two different paths and the perturbation method on computing the solvation free-energy difference between the dilute aqueous solution of acetone and dimethyl amine. Finite difference thermodynamic integration was found to have the best convergence characteristics among the methods tested.
Mihaly Mezei (Mon,) studied this question.