氧化机制的Hydroxyapatite核化与阿斯巴特酸盐的协助下限制揭示了机器学习分子动力学
Tian Xia1, Hui Liu1, Chun-Hua Long1
1College of Chemistry and Chemical Engineering, State Key Laboratory of Chemo/Biosensing and Chemometrics, Hunan University, Changsha 410082, China.
The journal of physical chemistry. B
|March 16, 2026
概括
酸核化涉及质子转移,而不是自由离子. 有机分子和封闭稳定基团,指导形成类似酸的核.
科学领域:
- 生物矿物化 生物矿物化
- 材料科学 材料科学 材料科学
- 计算化学的计算化学
背景情况:
- 酸 (HAp) 核化对生物矿物化至关重要,但酸 (OH) 合并和稳定在酸 (Ca-P) 组装过程中的机制尚未完全理解.
- 在HAp形成的这些早期阶段,纳米封闭和有机分子的作用在很大程度上仍然不清楚.
研究的目的:
- 调查酸组装过程中的氧化途径和集群演变.
- 阐明纳米封闭和有机分子,特别是l-阿斯巴酸盐,对酸核化的影响.
主要方法:
- 在分子动力学 (MD) 模拟中使用机器学习的原子间潜力 (MLIP).
- 模拟的Ca-P组合在散装溶液和在石墨烯与l-酸盐的限制下.
主要成果:
- 水氧化主要通过质子转移 (PT) 事件发生,形成Ca-OH键的频率大约是OH-捕获的1000倍.
- 石墨烯的限制阻碍了与HAp相关的关键三-Ca-协调基基基因的形成.
- 在封闭状态下,l-酸盐会重组离子,稳定富含Ca的环境,并促进持久的平面三Ca协调OH动图,从而产生更多类似HAp的核.
结论:
- 该研究揭示了一种核化序列,其中首先形成一个Ca-P框架,随后是连续基化.
- 在限制下,酸性氨基酸在选择和稳定HAp类基协调方面发挥着关键作用,澄清了纳米环境中的HAp形成.
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