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. Author manuscript; available in PMC: 2021 Jan 14.
Published in final edited form as: J Chem Theory Comput. 2019 Dec 9;16(1):67–79. doi: 10.1021/acs.jctc.9b00740

Figure 2:

Figure 2:

(a) Free energy change along each edge in the unbound state, Δ = −8.38 – 6.80 + 4.63 + 10.73 = 0.18(kcal/mol) (b) Free energy change along each edge in the bound state, Delta = −10.02 – 8.10 + 4.15 + 11.19 = −2.78(kcal/mol)