3. Decomposition of Free Energies (kcal mol^–1) of the Enantioselective Neurotoxic Response of AChE to Chiral Dioxabenzofos via the MM/GBSA Approach.

enantioselective toxic actions	ΔG vdW	ΔG ele	ΔG MM	ΔG pol,sol	ΔG nonpol,sol	ΔG sol	ΔG bind
(R)-dioxabenzofos (0∼10,000 ps)	–32.98 ± 0.15	–22.69 ± 0.1	–55.67 ± 0.09	39.71 ± 0.06	–3.05 ± 0.01	36.66 ± 0.06	–19.01 ± 0.04
(S)-dioxabenzofos (0∼10,000 ps)	–30.08 ± 0.14	–24.61 ± 0.07	–54.69 ± 0.07	37.86 ± 0.11	–3.37 ± 0.01	34.49 ± 0.06	–20.20 ± 0.06
(R)-dioxabenzofos (last 40,000 ps)	–28.58 ± 0.19	–20.44 ± 0.55	–49.02 ± 0.54	37.02 ± 0.41	–3.43 ± 0.02	33.59 ± 0.27	–15.43 ± 0.12
(S)-dioxabenzofos (last 40,000 ps)	–32.02 ± 0.16	–27.01 ± 0.41	–59.03 ± 0.38	38.75 ± 0.24	–3.27 ± 0.01	35.38 ± 0.37	–23.55 ± 0.17