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. Author manuscript; available in PMC: 2021 Mar 10.
Published in final edited form as: J Chem Theory Comput. 2020 Feb 26;16(3):1806–1815. doi: 10.1021/acs.jctc.9b00868

Figure 3.

Figure 3.

Depiction of the four alchemical transformation pathways explored using free energy simulations. These correspond to deprotonation of either the PA or PB phosphate, with the other phosphate group either protonated or deprotonated.