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- W2084037703 abstract "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." @default.
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- W2084037703 date "2011-03-09" @default.
- W2084037703 modified "2023-09-24" @default.
- W2084037703 title "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" @default.
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- W2084037703 doi "https://doi.org/10.1063/1.3561685" @default.
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