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.四川大学华西医院[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.
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.
基金:
This work was supported by the National Natural Science
Foundation of China (Grant No. 22473080, 52202215, and
52373223), the Sichuan Science and Technology Program
(Grant No. 2023NSFSC0956 and 2023NSFSC0434), the China
Postdoctoral Science Foundation (Grant No. 2022M720652),
and the Sichuan Province Postdoctoral Science Foundation
(Grant No. TB2022057).
语种:
外文
PubmedID:
中科院(CAS)分区:
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
第一作者:
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.
通讯作者:
推荐引用方式(GB/T 7714):
Xue Zhiyu,Ye Xing,Cai Yao,et al.Nucleation of biomimetic hydroxyapatite nanoparticles on the surface of human type I collagen using a hybrid all-atom and coarse-grained model[J].Physical Chemistry Chemical Physics : PCCP.2025,27(25):13424-13433.doi:10.1039/d5cp00324e.
APA:
Xue Zhiyu,Ye Xing,Cai Yao,Tan Xinyun,Wu XiaoMeng...&Zhou Bailing.(2025).Nucleation of biomimetic hydroxyapatite nanoparticles on the surface of human type I collagen using a hybrid all-atom and coarse-grained model.Physical Chemistry Chemical Physics : PCCP,27,(25)
MLA:
Xue Zhiyu,et al."Nucleation of biomimetic hydroxyapatite nanoparticles on the surface of human type I collagen using a hybrid all-atom and coarse-grained model".Physical Chemistry Chemical Physics : PCCP 27..25(2025):13424-13433