Fig. 3: Strength and stability of different H-bond configurations (from MD simulation) via DFT calculations.

Strength (E_H-bond, kJ/mol), bond length (Å), bond angle (°) and stability (E_gap, eV) of the H-bond between Asp from laccase and P-OH (a, b) or C-OH (c, d) from Cellulose-DNA hydrogels quantified through DFT calculations. A stronger H-bond can be attributed to a shorter bond length, accompanied with a larger bond angle and higher bond energy. Strength, bond length, bond angle and stability of the H-bond between His from laccase and P-OH (e, f) or C-OH (g, h) from Cellulose-DNA hydrogels quantified through DFT calculations. Strength (i) and stability (j) of the H-bond between Asp/His/Arg from laccase and P-OH or C-OH group from Cellulose-DNA hydrogels quantified through DFT calculations. The relevant data are presented in Supplementary Table 5. The “bond energy, bond length and bond angle” of CAHB formed between Asp from laccase and P-OH and C-OH groups from Cellulose-DNA hydrogels are “−111.51 kJ/mol, 2.489 Å, 178.98°” and “-115.13 kJ/mol, 2.481 Å, 179.21°”, respectively. The corresponding values for the ordinary H-bonds formed between His and their P-OH and C-OH groups are “-23.29 kJ/mol, 2.722 Å, 171.39°” and “-22.72 kJ/mol, 2.802 Å, 170.67°”, respectively. Similarly, the corresponding values for the ordinary H-bonds formed between Arg and their C-OH and P-OH groups are “−26.69 kJ/mol, 2.828 Å, 170.58°” and “-20.29 kJ/mol, 2.810 Å, 169.99°”, respectively.