Molecular dynamics investigation on shearing between osteopontin and hydroxyapatite in biological materials

Lai, Zheng Bo, Yan, Cheng, & Oloyede, Adekunle (2014) Molecular dynamics investigation on shearing between osteopontin and hydroxyapatite in biological materials. Advanced Materials Research, 891-892, pp. 3-8.

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Abstract

Bone, a hard biological material, possesses a combination of high stiffness and toughness, even though the main basic building blocks of bone are simply mineral platelets and protein molecules. Bone has a very complex microstructure with at least seven hierachical levels. This unique material characteristic attracts great attention, but the deformation mechanisms in bone have not been well understood. Simulation at nano-length scale such as molecular dynamics (MD) is proven to be a powerful tool to investigate bone nanomechanics for developing new artificial biological materials. This study focuses on the ultra large and thin layer of extrafibrillar protein matrix (thickness = ~ 1 nm) located between mineralized collagen fibrils (MCF). Non-collagenous proteins such as osteopontin (OPN) can be found in this protein matrix, while MCF consists mainly of hydroxyapatite (HA) nanoplatelets (thickness = 1.5 – 4.5 nm). By using molecular dynamics method, an OPN peptide was pulled between two HA mineral platelets with water in presence. Periodic boundary condition (PBC) was applied. The results indicate that the mechanical response of OPN peptide greatly depends on the attractive electrostatics interaction between the acidic residues in OPN peptide and HA mineral surfaces. These bonds restrict the movement of OPN peptide, leading to a high energy dissipation under shear loading.

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ID Code: 66646
Item Type: Journal Article
Refereed: Yes
Additional Information: Special Issue: 11th International Fatigue Congress
Additional URLs:
Keywords: Osteopontin, Hydroxyapatite, Molecular Dynamics
DOI: 10.4028/www.scientific.net/AMR.891-892.3
ISSN: 1022-6680
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 > Institutes > Institute of Health and Biomedical Innovation
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright 2014 Trans Tech Publications Ltd.
Deposited On: 28 Jan 2014 04:29
Last Modified: 07 Apr 2014 02:13

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