Nanomedicine employs molecular materials for prevention and treatment of disease. Recently, smart nanoparticle (NP)-based drug delivery systems were developed for the advanced transport of drug molecules. Rationally engineered organic and inorganic NP platforms hold the promise of improving drug targeting, solubility, prolonged circulation, and tissue penetration. However, despite great progress in the synthesis of NP building blocks, more interdisciplinary research is needed to understand their self-assembly and optimize their performance as smart nanocarriers. Multi-scale modeling and simulations provide a valuable ally to experiment by mapping the potential energy landscape of self-assembly, translocation, and delivery of smart drug-loaded NPs. Here, we highlight key recent advances to illustrate the concepts, methods, and applications of smart polymer-based NP drug delivery. We summarize the key design principles emerging for advanced multifunctional polymer topologies, illustrating how the unusual architecture and chemistry of dendritic polymers, self-assembling polyelectrolytes and cyclic polymers can provide exceptional drug delivery platforms. We provide a roadmap outlining the opportunities and challenges for the effective use of predictive multiscale molecular modeling techniques to accelerate the development of smart polymer-based drug delivery systems.

中文翻译：

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分子模型引导的分子形状和电荷调制，用于智能自组装聚合物药物转运蛋白的设计

纳米医学利用分子材料来预防和治疗疾病。最近，开发了基于智能纳米颗粒（NP）的药物递送系统，用于药物分子的高级运输。合理设计的有机和无机纳米颗粒平台有望改善药物靶向性、溶解度、延长循环和组织渗透。然而，尽管纳米粒子构建模块的合成取得了巨大进展，但仍需要更多的跨学科研究来了解它们的自组装并优化它们作为智能纳米载体的性能。多尺度建模和模拟通过绘制智能载药纳米颗粒的自组装、易位和递送的势能图谱，为实验提供了宝贵的盟友。在这里，我们重点介绍最新的关键进展，以说明基于智能聚合物的 NP 药物输送的概念、方法和应用。我们总结了先进多功能聚合物拓扑的关键设计原则，说明了树枝状聚合物、自组装聚电解质和环状聚合物的不寻常的结构和化学性质如何提供卓越的药物输送平台。我们提供了一个路线图，概述了有效使用预测多尺度分子建模技术来加速基于智能聚合物的药物输送系统的开发的机遇和挑战。