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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
6. L. R. Pratt and D. Asthagiri, in Free Energy Calculations, edited by C. Chipot and A. Pohorille (Springer, New York, 2007), pp. 323.
20. B. Efron, The Jackknife. the Bootstrap, and Other Resampling Plans. (Society for Applied Mathematics, Philadelphia, Pennsylvania, 1982).
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This paper proposes combining non-Boltzmann sampling with free energyperturbation 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 energyperturbation and non-Boltzmann sampling to calculate the difference in energy between the approximate and quantum models.
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