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Capstan-like mechanism in hyaluronan–phospholipid systems
Chemistry and Physics of Lipids ( IF 3.4 ) Pub Date : 2018-08-23 , DOI: 10.1016/j.chemphyslip.2018.08.002
P. Bełdowski , N. Kruszewska , S. Yuvan , Z. Dendzik , T. Goudoulas , A. Gadomski

Functionality of articular cartilage results from complex interactions between its molecular components. Among many biomolecules, two are of prime importance for lubrication: hyaluronic acid (HA) and phospholipids (PL). The purpose of this study is to discuss a mechanism of interaction between these two components and how their synergies contribute to nanobiolubrication of articular cartilage. Preliminary molecular dynamics simulations have been performed to investigate these interactions by adopting a capstan-like mechanism of action. By applying a constant pulling force to both ends of a HA molecule, wrapped around a PL micelle, we viewed the rotation of the PL micelle. The simulations were performed upon two physicochemical constraints: force- and solvent-dependency. The results show the efficiency of rotation from intermolecular bond creation and annihilation. We found a direct relation between the available surface of the micelle and the magnitude of the force, which varies significantly through the unwinding. The movement of the attached molecules is characterized by a slide-to-roll relation, which is affected by the viscosity of the surrounding medium. As a consequence, two solvents were studied for specific force conditions and the molecular dynamics simulation exhibited double the slide-to-roll coefficient for the viscous solvent as compared to its low-viscosity limit.



中文翻译:

透明质酸-磷脂系统中的绞盘样机制

关节软骨的功能性是由其分子成分之间的复杂相互作用引起的。在许多生物分子中,其中两个对润滑至关重要:透明质酸(HA)和磷脂(PL)。这项研究的目的是讨论这两个组件之间的相互作用的机制,以及它们的协同作用如何促进关节软骨的纳米生物润滑。初步的分子动力学模拟已经通过采用类似绞盘的作用机理进行了研究,以研究这些相互作用。通过对包裹在PL胶束周围的HA分子的两端施加恒定的拉力,我们可以观察到PL胶束的旋转。模拟是在两个物理化学约束条件下进行的:力和溶剂依赖性。结果显示了分子间键的产生和an灭引起的旋转效率。我们发现胶束的可用表面与力的大小之间存在直接关系,该力在展开时会发生显着变化。附着分子的移动以滚动关系为特征,滑动关系受周围介质的粘度影响。结果,对两种溶剂的特定作用力条件进行了研究,并且分子动力学模拟显示,与低粘度极限值相比,粘性溶剂的滚动系数增加了一倍。附着分子的移动以滚动关系为特征,滑动关系受周围介质的粘度影响。结果,对两种溶剂的特定作用力条件进行了研究,并且分子动力学模拟显示,与低粘度极限值相比,粘性溶剂的滚动系数增加了一倍。附着分子的移动以滚动关系为特征,滑动关系受周围介质的粘度影响。结果,对两种溶剂的特定作用力条件进行了研究,并且分子动力学模拟显示,与低粘度极限值相比,粘性溶剂的滚动系数增加了一倍。

更新日期:2018-08-23
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