FIG. 3.

Effect of parameter C on the homodimerization reaction. For the simulation data, all particles are reactants at C=0.1, and then inert particles are added as the total concentration increases. C values are tested from 0.1 to 0.45 as the increment of 0.05. The other parameter values for this test case are set to the default parameter values (B=0.7, M=1ns, D=13.9×10⁻¹¹m²s⁻¹, α=2, β=1, and d_th=0.5nm). (a) K_eq curves: simulation data (solid line with star marks), 3^rd degree fitted curve (solid line with square marks), 2^nd degree fitted curve (dotted line with plus marks), 1^st degree fitted curve (dash-dot line with diamond marks), idealized values assuming no crowding effect (dashed line with circle marks). (b) Quasi-equilibrium dimer count curves: simulation data (solid line with errorbars), predicted data curve from the 3^rd degree fitted curve in (a) (solid line with square marks), predicted data curve from the 2^nd degree fitted curve in (a) (dotted line with plus marks), predicted data curve from the 1^st degree fitted curve in (a) (dash-dot line with diamond marks), idealized values assuming no crowding effect (dashed line with circle marks). (c) Root mean square errors of fit for the C regression model as a function of model degree. Each fit is based on 10-fold cross validation using 100 iterations, with all data points randomly shuffled for every iteration.