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

PEG Nonbonded (Electrostatic + VdW) Interaction Energies Computed 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/PEG	–35 (±14)	218 (±23)	449(±23)	215 (±17)	–485 (±11)	3363 (±56)	3346 (±56)
PEG/PEG	–1459 (±27)	–3090 (±57)	–6042 (±95)	–1969 (±40)	–1262 (±23)	–24247 (±156)	–28589 (±156)

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 2. Average PEG/PEG and NP/PEG Nonbonded (Electrostatic + VdW) Interaction Energies Computed during the Last 10 ns of the 100 ns MD Simulations of Each Systema.

Table 2. Average PEG/PEG and NP/PEG Nonbonded (Electrostatic + VdW) Interaction Energies Computed during the Last 10 ns of the 100 ns MD Simulations of Each System^a.