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/content/aip/journal/jcp/134/10/10.1063/1.3561685
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/content/aip/journal/jcp/134/10/10.1063/1.3561685
2011-03-09
2016-09-30

Abstract

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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