. 2025 Mar 24;17(13):19304–19316. doi: 10.1021/acsami.4c21303

Table 3. Average Nonbonded Interaction Energies between the Coated NPs and the Aqueous Phase during the Last 10 ns of the 100 ns MD Simulations of Each System^a.

	ND²-25PEG₅₀₀–OH	ND²-50PEG₅₀₀–OH	ND²-100PEG₅₀₀–OH	ND²-50PEG₅₀₀-CH₃	TiO₂²-50PEG₅₀₀-CH₃	ND⁵-360PEG₅₀₀–OH	ND⁵-360PEG₁₀₀₀–OH
Nonbonded interaction energy (kcal·mol^–1)
NP/water	–37 (±9)	–3 (±5)	–5 (±1)	0 (±4)	–420 (±19)	–26 (±7)	5 (±7)
PEG/water	–3280 (±48)	–6109 (±117)	–10782 (±170)	–4609 (±177)	–5205 (±36)	–33022 (±240)	–74886 (±335)

In parentheses, the standard deviations are reported. A portion of the data relative to the TiO₂²-50PEG₅₀₀-CH₃ system have been taken from a previous work by some of us.³⁷

Table 3. Average Nonbonded Interaction Energies between the Coated NPs and the Aqueous Phase during the Last 10 ns of the 100 ns MD Simulations of Each Systema.

Table 3. Average Nonbonded Interaction Energies between the Coated NPs and the Aqueous Phase during the Last 10 ns of the 100 ns MD Simulations of Each System^a.