Recent advancements in understanding the self-assembly of macroions in solution via molecular modeling
Recent advancements in understanding the self-assembly of macroions in solution via molecular modeling
复制标题
通过分子建模了解溶液中大离子自组装的最新进展
DOI：
10.1039/d2cc04535d
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发表时间：
2022
影响因子：
4.9
通讯作者：
Tsige, Mesfin
中科院分区：
文献类型：
--
作者：
Liu, Zhuonan;Qian, Kun;Liu, Tianbo;Tsige, Mesfin
大离子溶液的行为与溶液中的小离子或悬浮中的胶体完全不同，代表了以前缺失的非常重要的过渡阶段，并且可以进一步与包括蛋白质和DNA在内的多电解质溶液联系起来（例如，“黑莓”形成与病毒衣壳形成之间的相似性）。虽然合成和表征已经产生了一个关于宏离子在溶液中自组装行为的庞大数据库，从而产生了许多经验规则和指导方针，但迫切需要理论和模拟来将这些不同的线索连接成一个有凝聚力和连贯的宏离子溶液理论叙述，并为未来的工作提供指导。我们最近开发了一种通用的粗粒度模型，专门用于模拟溶液中宏离子的自组装，并回答了一些关于宏离子溶液行为的最突出的问题，包括类似电荷的宏离子之间的吸引力来源以及它们如何自组装成二维单层结构。
Macroionic solutions behave quite differently from small ions in solution or colloids in suspension, representing a previously missing and very important transitional stage, and can further be connected to solutions of polyelectrolytes, including proteins and DNA (e.g., similarities between “blackberry” formation and virus capsid formation). While synthesis and characterization have produced an immense database regarding the self-assembly behavior of macroions in solution resulting in many empirical rules and guidelines, theory and simulations are sorely needed to connect these disparate threads into a cohesive and coherent narrative of macroionic solution theory and to provide guidance for future work. We recently developed a versatile coarse-grained model specifically designed for modelling the self-assembly of macroions in solution and have answered some of the most outstanding questions about the solution behavior of macroions including the source of the attractive force between like-charged macroions and how they self-assemble into a 2D monolayer structure.