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论文类型：期刊论文

发表时间：2017-01-01

发表刊物：COMPUTATIONAL MATERIALS SCIENCE

收录刊物：SCIE、EI

卷号：126

页面范围：59-65

ISSN号：0927-0256

关键字：Osteopontin; Hydroxyapatite; Interface; Constraint; Stick-slip; Molecular dynamics

摘要：In many biological materials, the interfacial behaviour between constituents such as protein and minerals greatly contributes to the overall mechanical behaviour. However, the governing mechanisms, in particular at small material length scales, have not been clearly understood. This paper presents a molecular dynamics (MD) study of the mechanical behaviour of osteopontin (OPN) and hydroxyapatite (HA) interfaces under different geometrical constraints. The results indicate that some OPN residues are attracted to the HA layers during loading. The formation of new interfacial bonds leads to a stick-slip type motion of the OPN peptides along the HA surfaces, resulting in high pulling force and energy dissipation. The attractive interaction energy and energy dissipation generally increase with reducing the gap distance between the HA layers, demonstrating a significant nano-scale constraint effect. (C) 2016 Elsevier B.V. All rights reserved.