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. Author manuscript; available in PMC: 2021 Mar 4.
Published in final edited form as: J Phys Chem B. 2019 Oct 7;123(41):8675–8685. doi: 10.1021/acs.jpcb.9b07588

Table 1:

Free Energies of Hydration (kcal/mol) for MIF180 from MD Simulations

1.20*CM5 1.14*CM1A CGenFF GAFF
ΔGQ −13.58±0.08 −14.34±0.04 −12.33±0.38 −15.76±0.08
ΔGLJ 0.30±0.16 0.34±0.10 −0.78±0.27 −0.05±0.01
ΔGhyd −13.28±0.18 −14.00±0.11 −13.11 ±0.46 −15.81 ±0.08