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This paper compares simulation results and experimental published dataconcerning the interaction between $\alpha_2\beta_1$ integrin and collagen.Thisphenomenon is characterized by a competition among steric, reciprocalorientation constraints of the two structures and long range electrostaticforce. The published experimental results shown that the$\textrm{k}_{\textrm{on}}$ rate, for the 42-mer collagen fragment and the$\alpha_2\textrm{I}$ integrin domain complex, ranges in order of magnitude from$10^4-10^5$ M$^{-1}$s$^{-1}$. This is the lower bound of the interval definedby the diffusion limited regime and the orientational constraint. Theelectrostatic affinity between 21-mer collagen fragment and the$\alpha_2\textrm{I}$ integrin domain due to the divalent cations($\textrm{Mg}^{2+}$, $\textrm{Co}^{2+}$, $\textrm{Mn}^{2+}$ and$\textrm{Ca}^{2+}$) has been expressed in terms of the Pearson correlationcoefficient between the electrostatic desolvation potential of the ligand andthe electrostatic interaction potential of the receptor. The obtained values ofthe Pearson coefficient clearly reveals the complementarity between the$\alpha_2\textrm{I}$ integrin domain and 21-mer collagen in the metal iondependent site. Atomistic Brownian dynamics simulations applied in thediffusion limited regime, correctly reproduce the binding kinetics, of the$\alpha_2\textrm{I}$ integrin domain and the 21-mer collagen in presence of$\textrm{Mg}^{2+}$, $\textrm{Co}^{2+}$ and $\textrm{Mn}^{2+}$, according topublished experimental data.

Electrostatic Affinities and Binding Kinetics among $\alpha_2\textrm{I}$ Integrin Domains, Divalent Cations and 21-mer Collagen Fragment