Mineralization of hydroxyapatite is a complex and highly controlled process involving interactions of biological and mineral components. Understanding the basic interactions between individual amino acids and hydroxyapatite at the (020) and (001) surfaces at pH 5 and 7 is a key part of understanding the mineralization process, which will eventually be used to aid in peptide design to control growth of biomimetic materials. In this study a combination of both unrestrained and steered molecular dynamics simulations utilizing CHARMM36 and Interface force field parameters are used to study the dynamic nature of hydroxyapatite, as well as the binding conformations of capped amino acids onto various hydroxyapatite surfaces. In depth analysis is also performed on citric acid due to its known presence on the surface of hydroxyapatite in physiological conditions. Binding site preferences, conformations, and affinities as a function of pH and surface facet are reported. Significant binding differences found between uncharged and charged amino acids are explained. Binding conformations and affinities of arginine, glutamic acid, aspartic acid, citric acid, and lysine are quantified and explored in greater detail. The results provide valuable insights into the affinity and binding mechanisms of the components that make up larger biological structures such as peptides and proteins, to hydroxyapatite surfaces. The results will be useful in designing peptides to target specific bone facets for growth as well as possibly offering the ability to target specific bone sites where infections exist.

Insights into the binding of all 20 natural amino acids to (hkl) facets of hydroxyapatite as a function of pH

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.