Molecular dynamics simulation of mechanical behavior of osteopontin-hydroxyapatite interfaces

Lai, Zheng Bo, Wang, Mingchao, Yan, Cheng, & Oloyede, Adekunle (2014) Molecular dynamics simulation of mechanical behavior of osteopontin-hydroxyapatite interfaces. Journal of the Mechanical Behavior of Biomedical Materials, 36, pp. 12-20.

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Abstract

Bone is characterized with an optimized combination of high stiffness and toughness. The understanding of bone nanomechanics is critical to the development of new artificial biological materials with unique properties. In this work, the mechanical characteristics of the interfaces between osteopontin (OPN, a noncollagenous protein in extrafibrillar protein matrix) and hydroxyapatite (HA, a mineral nanoplatelet in mineralized collagen fibrils) were investigated using molecular dynamics method. We found that the interfacial mechanical behaviour is governed by the electrostatic attraction between acidic amino acid residues in OPN and calcium in HA. Higher energy dissipation is associated with the OPN peptides with a higher number of acidic amino acid residues. When loading in the interface direction, new bonds between some acidic residues and HA surface are formed, resulting in a stick-slip type motion of OPN peptide on the HA surface and high interfacial energy dissipation. The formation of new bonds during loading is considered to be a key mechanism responsible for high fracture resistance observed in bone and other biological materials.

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6 citations in Scopus
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6 citations in Web of Science®

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ID Code: 69918
Item Type: Journal Article
Refereed: Yes
Additional URLs:
Keywords: Osteopontin, Hydroxyapatite, Mechanical Property, Interface, Molecular Dynamics
DOI: 10.1016/j.jmbbm.2014.04.002
ISSN: 1751-6161
Subjects: Australian and New Zealand Standard Research Classification > ENGINEERING (090000) > BIOMEDICAL ENGINEERING (090300) > Biomaterials (090301)
Australian and New Zealand Standard Research Classification > ENGINEERING (090000) > BIOMEDICAL ENGINEERING (090300) > Biomechanical Engineering (090302)
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright 2014 Elsevier
Copyright Statement: This is the author’s version of a work that was accepted for publication in Journal of the Mechanical Behavior of Biomedical Materials. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Journal of the Mechanical Behavior of Biomedical Materials, Vol 12, [2014] DOI:10.1016/j.jmbbm.2014.04.002
Deposited On: 07 Apr 2014 22:45
Last Modified: 01 Sep 2016 14:00

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