Fig. 3: MD simulation of the adhesion events of Glue^CO2– onto the surface of THD_GTP*.

a Three laterally assembled THD_GTP* units ([THD_GTP*]₃) in MT_GTP* as a partial model of NS. b An equilibrated MD snapshot of \({{{\mathrm{Glue}}}}^{{{{\mathrm{CO}}}}_2-}\). c, d The outer (c) and inner (d) views of [THD_GTP*]₃ hybridized with 30 equivalents of \({{{\mathrm{Glue}}}}^{{{{\mathrm{CO}}}}_2-}\). e, f The outer (e) and inner (f) views of [THD_GTP*]₃ with its electrostatic surface potential in the absence (upper) and presence (lower) of 30 equivalents of hybridized \({{{\mathrm{Glue}}}}^{{{{\mathrm{CO}}}}_2-}\). Negative and positive potential areas are colored in red and blue, respectively. g The percentage of hydrophobic solvent-accessible surface area in the absence (47.5 ± 0.5; red) and presence (56.7 ± 2.0; blue) of 30 equivalents of hybridized \({{{\mathrm{Glue}}}}^{{{{\mathrm{CO}}}}_2-}\). Bars represent mean values ± SD from 2000 data points. h, i [THD_GTP*]₃ observed from the top view (h) and its angle distributions (i) in the absence (red) and presence (blue) of 30 equivalents of hybridized \({{{\mathrm{Glue}}}}^{{{{\mathrm{CO}}}}_2-}\). j Radial distribution functions g(r) of the Gu⁺ groups in \({{{\mathrm{Glue}}}}^{{{{\mathrm{CO}}}}_2-}\) with carboxylates (blue) and non-ionic hydroxyl groups (gray) on the [THD_GTP*]₃ surface, and the carboxylate at the focal core of \({{{\mathrm{Glue}}}}^{{{{\mathrm{CO}}}}_2-}\) (red). k Schematic illustration of a possible adhesion event of \({{{\mathrm{Glue}}}}^{{{{\mathrm{CO}}}}_2-}\) onto NS_GTP/GTP* and its effects on the features of NS_GTP/GTP*. The Gu⁺ groups in \({{{\mathrm{Glue}}}}^{{{{\mathrm{CO}}}}_2-}\) form a salt bridge with carboxylates on the NS_GTP/GTP* surface and at the focal core of \({{{\mathrm{Glue}}}}^{{{{\mathrm{CO}}}}_2-}\), and the \({{{\mathrm{Glue}}}}^{{{{\mathrm{CO}}}}_2-}\)-based polymeric network thus formed through this process increases the hydrophobicity of the NS_GTP/GTP* surface, making NS_GTP/GTP* more flatten.