| 分子刚度对膜锚定受体-配体结合动力学影响的理论与模拟研究 |
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| 引用本文： | 钟楚晗,徐光魁.分子刚度对膜锚定受体-配体结合动力学影响的理论与模拟研究[J].应用数学和力学,2021,42(10):1091-1102. |
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| 作者姓名： | 钟楚晗 徐光魁 |
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| 作者单位： | 西安交通大学 航天航空学院 多尺度力学 医学交叉实验室， 西安 710049 |
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| 基金项目： | 国家自然科学基金（12072252） |
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| 摘 要： | 人体内大部分生物学过程都离不开细胞黏附.细胞黏附行为主要由锚定于细胞膜上的特异性分子（又称受体和配体）的结合动力学关系来决定.已有研究表明，特异性分子的结合关系受外力及细胞膜波动等多种因素影响.然而，特异性分子刚度对细胞膜锚定受体 配体结合关系的影响机制仍不清楚.近期关于新冠病毒强传染力的研究表明，特异性黏附分子刚度对病毒与细胞结合具有重要影响.该文通过建立生物膜黏附的粗粒度模型，借助分子模拟和理论分析来研究分子刚度在黏附中的作用.结果表明，始终存在一个最佳膜间距及最佳分子刚度值，使得黏附分子亲和力和结合动力学参数达到最大值.这项研究不仅能加深人们对细胞黏附的认知，还有助于指导药物设计、疫苗研发等.
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| 关 键 词： | 分子刚度 亲和力 结合动力学 膜间距 细胞黏附 |
| 收稿时间： | 2021-09-02 |
Theoretical and Simulation Studies on the Effect of Molecular Stiffness on Binding Kinetics of Membrane-Anchored Receptors And Ligands |
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| Affiliation: | Laboratory for Multiscale Mechanics and Medical Science, School of Aerospace Engineering, Xi’an Jiaotong University, Xi’an 710049, P.R.China |
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| Abstract: | Cell adhesion plays an important role in most biological processes in human body. Cell adhesion is mainly determined by the binding kinetics of specific molecules (called receptors and ligands) anchored on the cell membrane. Although it is known that the binding relation of specific molecules is affected by various factors as external forces and cell membrane fluctuations, it is still unclear how the molecular stiffness affects the binding relation between the membrane-anchored receptors and ligands. Recent studies on the strong infectivity of the coronavirus have shown the importance of specific molecular stiffness to the adhesion between virus and cells. Here, we develop a coarse-grained model of biomembrane adhesion, and use molecular simulation and theoretical analysis to reveal the role of molecular stiffness in adhesion. The results show that there is always an optimal membrane and an optimal molecular stiffness value, and the adhesion molecular affinity and binding kinetic parameters reach the maximum. This study can not only deepen the understanding of cell adhesion, but also help guide drug design and vaccine development. |
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