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. Author manuscript; available in PMC: 2020 Nov 12.
Published in final edited form as: J Chem Theory Comput. 2020 Oct 28;16(11):7207–7218. doi: 10.1021/acs.jctc.0c00884

Table 5.

Relative binding FE results (kcal/mol) of the three congeneric ligands bound to A2A GPCR in a POPC bilayer (Figure 9).

Transformation ΔΔGexp80 ΔΔG(NAMD) ΔΔG(GENESIS)
11 25a 0.25 0.41 ± 0.42 0.40 ± 0.05
11 25b −1.15 −0.10 ± 0.69 −0.87 ± 0.12
25a 25b −1.40 −0.95 ± 0.46 −1.05 ± 0.10