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. 2021 Feb 2;12:732. doi: 10.1038/s41467-020-20724-w

Fig. 6. Structural characterization of BLG-NCA (3 mM) and DBLG (30 mM) approach in the presence and absence of 18-C-6 (3 mM).

Fig. 6

a Radial distribution functions g(rDBLG-BLG-NCA) in the center-of-geometry distance between BLG-NCA and DBLG molecules in the presence (red curve) and absence (blue curve) of 18-C-6. The shaded areas correspond to the estimated uncertainties in the curves computed by partitioning the production run into five equal sized blocks and computing standard deviations over the blocks. The presence of CE increases the number of closely associated DBLG-NCA pairs, producing a 27% enhancement in number density of BLG-NCA/DBLG pairs within a spherical volume of radius r = 1 nm. b Scheme labeling the atom indices used for the contact matrices. c Contact matrices for the interatomic distances between the atoms comprising BLG-NCA and DBLG in the absence and presence of 18-C-6. Interatomic pairwise distances are averaged over all BLG-NCA/DBLG contact pairs with a center-of-geometry distance rDBLG-BLG-NCA < 1 nm, with 5774 such configurations observed in the absence of 18-C-6 and 7129 configurations in its presence. Standard errors in the computed distances are estimated by block averaging of the trajectory into five equally sized contiguous blocks and in all cases are smaller than ±0.15 nm. The presence of CE changes the geometry of approach within the BLG-NCA/DBLG contact pairs. The most prominent effect is to induce the red sector in the bottom right of the contact matrix to become redder, indicating that the atoms participating in these contacts get closer. d, e Snapshots of a BLG-NCA and DBLG contact pair in a bimolecular complex and a termolecular complex comprising a mediating 18-C-6 molecule, BLG-NCA and DBLG. C = teal, H = white, O = red, N = blue.