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. 2023 May 10;28(10):4006. doi: 10.3390/molecules28104006

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© 2023 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).

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(a) Indirect alchemical thermodynamic cycle to compute $Δ A_{X g a s \to s o l v}^{S Q M / M M}$ (dashed arrow) in three steps according to Equation (1). (b) Indirect alchemical thermodynamic cycle to compute $Δ A_{X s o l v}^{M M \to S Q M / M M}$ (red arrow) via hybrid charge intermediates; cf. Equation (8).