Test of the overlap ratio method on the calculation of the
aqueous hydration free energy difference between acetone and
dimethyl amine
Abstract:
The overlap ratio method, used previously for relatively simple
systems only, has been tested successfully in an aqueous system:
on the calculation of the hydration free energy difference
between acetone and dimethylamine. The results are compared with
previous calculations on the same system using the perturbation
method and the finite difference thermodynamic integration
method.