. 2021 Apr 20;125(16):4148–4161. doi: 10.1021/acs.jpcb.1c01073

Table 3. Summary of Results Obtained from Calculations of Intrinsic Free Energies of Hydration (Δμ_h,intrinsic) Derived from Free Energy Calculations using the AMOEBA Force Field.

side chain mimicked by the model compound	Δμ_h,intrinsic (kcal/mol) 275 K	Δμ_h,intrinsic (kcal/mol) 298 K	Δμ_h,intrinsic (kcal/mol) 323 K	Δμ_h,intrinsic (kcal/mol) 348 K
Arg⁺	–47.63 ± 0.11	–46.72 ± 0.11	–45.67 ± 0.11	–45.45 ± 0.09
Lys⁺	–61.22 ± 0.10	–60.49 ± 0.09	–59.53 ± 0.09	–58.99 ± 0.08
Asp^–	–90.39 ± 0.08	–89.91 ± 0.08	–89.02 ± 0.07	–88.15 ± 0.07
Glu^–	–86.84 ± 0.12	–86.16 ± 0.12	–85.24 ± 0.12	–84.32 ± 0.11

Table 3. Summary of Results Obtained from Calculations of Intrinsic Free Energies of Hydration (Δμh,intrinsic) Derived from Free Energy Calculations using the AMOEBA Force Field.