McCullagh Martin, Prytkova Tatiana, Tonzani Stefano, Winter Nicolas D, Schatz George C
Department of Chemistry, Northwestern University, Evanston, IL 60208-3113, USA.
J Phys Chem B. 2008 Aug 28;112(34):10388-98. doi: 10.1021/jp803192u. Epub 2008 Jul 18.
This Centennial Feature Article provides an overview of research in the general area of self-assembly modeling, with particular emphasis on the self-assembly of molecules into soft nanoscale structures where the driving force for assembly is provided by nonbonded interactions (hydrogen bonds and electrostatics). The models have been developed at many different levels of theory, going all the way from simple analytical models of packing effects to atomistic descriptions using molecular dynamics methods. In between these limits are mean-field and coarse-grained models, including models for DNA, peptides, and lipids that can be used to describe the assembly of hybrid (amphiphilic) materials. Several recent applications to specific systems are discussed, including the description of peptide amphiphile assembly to make cylindrical micelles, the assembly and melting of DNA hairpins, the use of DNA tethers to assemble nanoparticles into aggregates and crystalline structures, and the use of coarse-grained lipid models to make lamellar and high-curvature phases. These examples demonstrate the difficulties associated with brute force atomistic methods, and they also show the opportunities (but uncertainties and ambiguities) associated with simpler models such as coarse-grained models. The examples also demonstrate the usefulness of successful modeling methods in the design of new materials, including an understanding of the relationship between structure and function.
这篇百年专题文章概述了自组装建模这一总体领域的研究，特别强调了分子自组装成软纳米结构，其中组装的驱动力由非键相互作用（氢键和静电作用）提供。这些模型已在许多不同的理论层面上得到发展，从简单的堆积效应分析模型到使用分子动力学方法的原子描述。介于这些极限之间的是平均场和粗粒度模型，包括可用于描述混合（两亲性）材料组装的DNA、肽和脂质模型。文中讨论了最近在特定系统中的几个应用，包括肽两亲物组装形成圆柱形胶束的描述、DNA发夹的组装和熔解、使用DNA系链将纳米颗粒组装成聚集体和晶体结构，以及使用粗粒度脂质模型形成层状和高曲率相。这些例子展示了与蛮力原子方法相关的困难，它们还展示了与更简单模型（如粗粒度模型）相关的机遇（但也有不确定性和模糊性）。这些例子还证明了成功的建模方法在新材料设计中的有用性，包括对结构与功能之间关系的理解。
