Free-energy simulations, hydration

Jorgenson W L and Ravimohan C 1985 Monte Carlo simulation of the differences in free energy of hydration J. Chem. Phys. 83 3050... 

Jorgensen, W. L. Ravimohan, C., Monte Carlo simulation of differences in free energies of hydration, J. Chem. Phys. 1985, 83, 3050-3054... 

Jorgensen, W. L. Tirado-Rives, J., Free energies of hydration for organic molecules from Monte Carlo simulations, Perspectives in Drug Discovery and Design 1995, 3,123-138. 

Calculated (By Simulations) And Experimental Ionic Enthalpies And Free Energies of Hydration, in kcal/mole... 

For ionic as for molecular solutes (Section III.3), some studies have applied the discrete molecular model to the solvent in the immediate environment of the solute, and treated the remainder as a continuum. This can in principle help to deal with the problem of inner-shell structure as well as that of long-range effects. Thus Straatsma and Berendsen used the Bom equation to correct simulation-obtained free energies of hydration for six monatomic ions.174 This helped in some instances but not in others. 

W. L. Jorgensen and C. Ravimohan, /. Chem. Phys., 83, 3050 (1985). Monte Carlo Simulation of Differences in Free Energies of Hydration. 

Derive a general expression for the Ostwald partition coefficient in terms of the excess chemical potential of the solute (component 2) in each of the two phases of interest. Table 3.1 gives free energies of hydration or excess chemical potentials for several n-alkanes in liquid water relative to the ideal gas at 25 °C. These free energies were computed from molecular simulations... 

Though the theory is old, it has received little use for molecular systems due to the computational demands of running multiple simulations for significant perturbations. However, we were stimulated by the paper of Tembe and McCammon to test the method on a substantial mutation in aqueous solution. Consequently ethane and methanol were interconverted in water, and the difference in free energies of hydration was computed. The precision... 

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