Using Molecular Mechanics to Predict Bulk Material Properties of Fibronectin Fibers
Figure 5
The influence of segment initial length assumption on the match between simulation and experiment.
The assumption of initial molecular end-to-end length z impacts the calculation of the number of molecules in the cross section of the fiber. Small values of z (A) lead to fewer molecules in the fiber cross section than larger values of z (B) for the same Fn density. Thus, increasing values of z leads to a decrease in the average molecular force when scaling experimental whole fiber data to average molecular force (red dashed line in D and F). The value of z impacts the scaling of the simulated molecular strand by remapping the value of strain (black in D and F). The average molecular force at 300% strain estimated from scaling of experiment (red) and simulation (black) of equal loading configuration (C) and disparate loading configuration (E) is shown in plots (D) and (F) respectively. The value of z is directly correlated to the number of molecules in the fiber cross section. The equal loading configuration showed agreement at 54 nm of initial length. For the disparate loading configuration, the model matched experimental data at 86 nm initial length.