Figure 6.

Mesoscale modelling of cadherin pair dissociation in the presence of AuNPs. A) Schematic illustration of the mesoscale model. Left top panel: atomic structure of a cadherin dimer (PDB code: 3PPE); Left bottom panel: a single cadherin pair in bound and unbound states. Right panel: a mesoscale model of endothelial cells connected by arrays of cadherin pairs was subjected to uniform tensile stress p in the presence of AuNPs. B) Number of bound cadherin pairs as a function of the rescaled simulation time when AuNP/cadherin ratio was 0.25 and reduction of free energy barrier ΔΔG = 1.80 kcal mol⁻¹. C) Number of bound cadherin pairs as a function of tensile force with various AuNP/cadherin ratios. D) Critical rupture force as a function of AuNP/cadherin ratio with ΔΔG = 1.80 kcal mol⁻¹. E) Critical rupture force as a function of ΔΔG. The AuNP/cadherin ratio was fixed as 1.0. F) Histogram of cadherin pair cluster lifetime when AuNPs were localized, or uniformly distributed among cadherin pairs. The tensile force was f = 10 pN. G) Time‐averaged probability of each cadherin pair in bound state when AuNPs were localized (upper panel) or uniformly distributed among cadherin pairs (bottom panel).