Figure 3.

(a–d) Example structures ($t=1000$ ns) of HA–CD44 complexes obtained in the spontaneous binding simulations (B3–6 in Table 2). The snapshots shown here are randomly selected from multiple simulation replicas. The color coding for HABD and N-glycans is the same as in Fig. 2. For comparison, examples of nonglycosylated CD44–HA complexes can be found from Ref. ¹⁴. (a) full monosialo glycoform (B4), (c) full asialo glycoform (B3), (b) full polysialo glycoform (B6), and (d) partial monosialo glycoform (B5). (e) Plot of HA–CD44 interface area vs HA–N-glycans interface area in different glycoforms. The data are calculated with GROMACS tool gmx sasa from systems B1–8. Error bars represent standard errors.