How Charged Amino Acids Regulate Nucleation of Biomimetic Hydroxyapatite Nanoparticles on the Surface of Collagen Mimetic Peptides: Molecular Dynamics and Free Energy Investigations,Crystal Growth & Design

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How Charged Amino Acids Regulate Nucleation of Biomimetic Hydroxyapatite Nanoparticles on the Surface of Collagen Mimetic Peptides: Molecular Dynamics and Free Energy Investigations
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2020-05-14 , DOI: 10.1021/acs.cgd.0c00353
Xiaohui Tan ₁ , Zhiyu Xue ₁ , Hua Zhu ₁ , Xin Wang ₁ , Dingguo Xu _{1,

2}

Affiliation

Biomineralization is the concept of biologically controlled or induced aggregations of salt ions, which is one of the most widely spread phenomena in nature. The formation of bones is one of the prototypical biomineralization processes which involves the association of calcium and phosphate ions to generate the apatite crystals on collagen fibers. In this work, the nucleation mechanism was investigated from a microscopic point of view using molecular dynamics (MD) and metadynamics simulations. Compared to other charged residues, the arginine residue was confirmed to stay at the dominant position when promoting the nucleation of calcium phosphate clusters. Based on the free energy profiles for the association of ion pairs, we combine thermodynamics and kinetics work together to affect the efficiency of nucleation of calcium phosphate in the aqueous phase. In addition, the unusual like-charge cation pair formed between two adjacent arginines could lead to losing the function of inducing calcium phosphate clusters generated on the collagen protein surface. Our study might provide a way to regulate the growth or nucleation of hydroxyapatite via a protein engineering technique, which is also helpful to further design new biomaterials.

中文翻译：

带电荷的氨基酸如何调节模拟胶原蛋白肽表面上仿生羟基磷灰石纳米颗粒的成核：分子动力学和自由能研究

生物矿化是盐离子的生物控制或诱导聚集的概念，它是自然界中最广泛传播的现象之一。骨骼的形成是典型的生物矿化过程之一，涉及钙离子和磷酸根离子的缔合，从而在胶原纤维上生成磷灰石晶体。在这项工作中，使用分子动力学（MD）和元动力学模拟从微观的角度研究了成核机理。与其他带电残基相比，精氨酸残基在促进磷酸钙团簇的成核时被确认保留在主导位置。基于用于离子对缔合的自由能曲线，我们将热力学和动力学相结合，共同影响水相中磷酸钙的成核效率。另外，在两个相邻的精氨酸之间形成的异常的类似电荷阳离子对可能导致丧失诱导胶原蛋白表面产生的磷酸钙簇的功能。我们的研究可能会提供一种通过蛋白质工程技术调节羟基磷灰石生长或成核的方法，这也有助于进一步设计新的生物材料。

更新日期：2020-07-01

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