Monte Carlo Free Energy Perturbation Calculation Solvation Free Energy of Methanol and Ethane

The difference in free energy of two similar systems can be evaluated using the free energy calculation method [15], One of the. first application concerns the evaluation of difference of solvation free energies of methanol and ethane [16]. The free energy difference for mutation of methanol into ethane in water solution was calculated to be 6.8 ± 0.2 kcal mol1, while the respective experimental value is 6.9 kcal mor1. Agreement is evidently excellent.

It is worthwhile to mention that the Monte Carlo free energy perturbation method was recently incorporated into commonly used codes (AMBER, DISCOVER, GROMOS, CHARMM) and it is possible to use it for calculation of relative free energy of various processes, e.g., solvation, conformational change, or molecular association.

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