. 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 2.

Relative solvation FE results (kcal/mol) of ligands in Figure 7.

Ligand 0	Ligand 1	ΔΔG_exp⁷⁷	ΔΔG⁷⁶	NAMD		GENESIS
Ligand 0	Ligand 1	ΔΔG_exp⁷⁷	ΔΔG⁷⁶	ΔΔG	$Δ G_{solv}^{L 1} - Δ G_{solv}^{L 0}$	ΔΔG	$Δ G_{solv}^{L 1} - Δ G_{solv}^{L 0}$
	Ethane	−0.16	−0.19 ~ 0.01	−0.12 ± 0.11	−0.14 ± 0.10	−0.06 ± 0.01	−0.07 ± 0.02
	Methanol	−6.79	−6.20 ~ 6.00	−7.15 ± 0.12	−7.06 ± 0.13	−6.76 ± 0.01	−6.84 ± 0.01
Methane	Toluene	−2.70	−3.52 ~ 3.06	−2.40 ± 0.17	−2.40 ± 0.19	−2.11 ± 0.03	−2.12 ± 0.02
	Neopentane	0.75	−0.40 ~ 0.13	0.23 ± 0.11	0.22 ± 0.15	0.37 ± 0.04	0.33 ± 0.01
	2-methylfuran		−3.10 ~ −2.84	−3.03 ± 0.14	−3.03 ± 0.11	−2.81 ± 0.02	−2.82 ± 0.03
	2-methylindole		−9.14 ~ −8.64	−9.40 (±0.16)	−9.44 (±0.20)	−8.80 ± 0.06	−8.77 ± 0.05