Computational Study of the Forces Driving Aggregation of Ultrasmall Nanoparticles in Biological Fluids.
Computational Study of the Forces Driving Aggregation of Ultrasmall Nanoparticles in Biological Fluids.
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DOI：
10.1021/acsnano.7b00981
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发表时间：
2017-04-25
期刊：
影响因子：
17.1
通讯作者：
Hassan SA
中科院分区：
文献类型：
--
作者：
Hassan SA
纳米颗粒（NP）聚集可导致长时间滞留在组织中或栓塞，以及其他不良反应。因此，在生物医学上的成功应用需要有能力制造聚合潜力有限的NPs。由于对它们在生物流体中的相互作用的不完全了解，合理设计目前是一个挑战。最近，内源性抗氧化剂谷胱甘肽钝化的超小金NPs已显示出在体内使用的前景。这里进行了计算机模拟，以确定细胞培养中这些NPs聚集（或缺乏聚集）的力量。静电相互作用不足以诱导缔合，但阳离子、阴离子和净中性极性物质施加的范德华力可以促进稳定二聚体的形成。耗竭的熵效应可以忽略不计，但耗竭和生理浓度下的大分子拥挤的综合效应可以稳定只含有少量NPs的聚集体。粒子间的相互作用是由界面液体的结构和动力学的适度变化控制的。描述了这些效应的分子起源及其对NP大小的依赖。该液体具有高度的结构，在颗粒间空间中经常出现大而长寿命的氢键水团簇；讨论了它们作为连接和包裹邻近np的瞬态远距离质子线的潜在作用。建立了复杂流体中超小NPs的简化理论基础。
Nanoparticle (NP) aggregation can lead to prolonged retention in tissues or embolism, among other adverse effects. Successful use in biomedicine thus requires the capability to make NPs with limited aggregative : potential. Rational design is presently a challenge due to incomplete knowledge of their interactions in biofluids. Recently, ultrasmall gold NPs passivated with endogenous antioxidant glutathione have shown promise for use in vivo. Computer simulations are here conducted to identify the forces underlying aggregation (or lack thereof) of these NPs in a cell culture. Electrostatic interactions are insufficient to induce association, but the van der Waals forces exerted by cations, anions, and net-neutral polar species can promote the formation of stable dimers. The entropic effects of depletion are negligible, but the combined effect of depletion and macromolecular crowding at physiological concentrations can stabilize aggregates containing just a few NPs. Interparticle interactions are controlled by modest changes in both the structure and dynamic of the interfacial liquid. The molecular origin of these effects and their dependence on NP size are described. The liquid is shown to be highly structured, with large and long-lived hydrogen-bonded water clusters developing often in the interparticle space; their potential role as transient, long-range proton wires connecting and enveloping neighboring NPs is discussed. The basis for a parsimonious theory of ultrasmall NPs in complex fluids is established.
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