Amelogenin is the main component of the organic matrix necessary to the formation of tooth enamel by
directing the hydroxyapatite (HAP) growth. However, the detailed mechanism of adsorption between
amelogenin and HAP is still not clear. In this report, simulations of the dynamic behavior of six different
orientations of leucine-rich amelogenin protein (LRAP), the amelogenin splice variant, on a fixed hydrophilic
HAP surface (001) were performed. Energy minimization, molecular dynamics (MD), and steered molecular
dynamics (SMD) simulations were integrated in carrying this study. The results are highly consistent with
the previous experimental findings. It was confirmed that the carboxyl groups contributed mainly to the
adsorption of LRAP on the HAP (001) surface. Moreover, it was found that the −COO- claw of LRAP
grasps the calcium ion with its two oxygen atoms in a special triangle form. This interaction form can resist
external forces and is the key factor of the adsorption between LRAP and HAP.
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