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Nucleation of biomimetic hydroxyapatite nanoparticles on the surface of human type I collagen using a hybrid all-atom and coarse-grained model

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机构: [1]School of Materials and Energy, University of Electronic Science and Technology of China, Chengdu, 611731, P. R. China. [2]Department of Biotherapy, Cancer Center and State Key Laboratory of Biotherapy, West China Hospital, Sichuan University, Chengdu, 610041, P. R. China. [3]MOE Key Laboratory of Green Chemistry and Technology, College of Chemistry, Sichuan University, Chengdu, 610065, P. R. China. [4]Woodsworth College, Faculty of Arts and Science, University of Toronto, Toronto, M5S1A1, Canada. [5]Frontier Center of Energy Distribution and Integration, Tianfu Jiangxi Lab, Chengdu, 641419, P. R. China. [6]Shanghai Institute of Space Power Sources/State Key Laboratory of Space Power Sources, Shanghai, 200245, P. R. China.
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Inorganic mineral/collagen composite materials are one of the most attractive implant materials for bone repair engineering. Mineralized collagen composites have a similar hierarchical structure and biological activity to natural bone; however, the mechanism of the mineralization process is complex, and the properties of mineralized materials are difficult to control during the preparation process. Currently, this is a significant challenge in coarse-grained organic-inorganic systems. Thus, a coarse-grained/all-atom multiscale model was employed to investigate the biomineralization process. Based on the free energy of the all-atom ion association, we obtained the coupling parameters of the multiscale model, which were similar to those of the all-atom model. In this multiscale simulation model, coarse-grained models were used for type I collagen protein and water molecules and all-atom models for phosphate and calcium ions. The coarse-grained/all-atom multiscale model of mineralized collagen identified the same nucleation site and calcium phosphate aggregation process as the all-atom model. Additionally, the calcium phosphate clusters still retained site-selectivity around the coarse-grained collagen surface during the nucleation process. At the same time, the clusters tended to have a certain crystal structure morphology during the long-time simulation. This new strategy will help accelerate biomaterial design and optimization.

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出版当年[2025]版:
大类 | 3 区 化学
小类 | 3 区 物理化学 3 区 物理:原子、分子和化学物理
最新[2025]版:
大类 | 3 区 化学
小类 | 3 区 物理化学 3 区 物理:原子、分子和化学物理
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第一作者机构: [1]School of Materials and Energy, University of Electronic Science and Technology of China, Chengdu, 611731, P. R. China.
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