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Communication: Combining non-Boltzmann sampling with free energy perturbation to calculate free energies of hydration of quantum models from a simulation of an approximate model.

This paper proposes combining non-Boltzmann sampling with free energy perturbation to allow calculations of the free energy of hydration of a solute with both solute-water and water-water interactions with the nearest waters calculated by high-level quantum models. The method involves simulation of an approximate model of all interactions and uses both free energy perturbation and non-Boltzmann sampling to calculate the difference in energy between the approximate and quantum models.