溶液中梯形粒子可逆自组装壳层的分子动力学模拟
Molecular dynamics simulation of reversibly self-assembling shells in solution using trapezoidal particles
摘要：
用分子动力学模拟了由60个梯形颗粒组成的多面体壳层的自组装过程。该壳中组分颗粒的空间组织类似于形成T=1病毒衣壳的衣壳蛋白。生长发生在原子溶剂的存在下，并在合适的条件下，实现了完整的壳的高产率。模拟提供了粒子簇的结构和寿命的细节，这些粒子簇沿着生长路径出现为中间状态，以及它们之间的过渡性质。在某些方面，从梯形颗粒的尺寸-60壳的生长类似于从先前研究的三角形颗粒的二十面体壳的生长，可逆键合在避免不正确组装中起主要作用，尽管由于颗粒形状和键合组织而导致细节不同。三角形颗粒簇所表现出的最大键合的强烈偏好对于梯形颗粒也是明显的，但这现在仅限于早期生长，并且随着壳沿着各种途径接近完成而不太明显。
英文摘要：
The self-assembly of polyhedral shells, each constructed from 60 trapezoidal particles, is simulated using molecular dynamics. The spatial organization of the component particles in this shell is similar to the capsomer proteins forming the capsid of a T=1 virus. Growth occurs in the presence of an atomistic solvent and, under suitable conditions, achieves a high yield of complete shells. The simulations provide details of the structure and lifetime of the particle clusters that appear as intermediate states along the growth pathway, and the nature of the transitions between them. In certain respects the growth of size-60 shells from trapezoidal particles resembles the growth of icosahedral shells from triangular particles studied previously, with reversible bonding playing a major role in avoiding incorrect assembly, although the details differ due to particle shape and bond organization. The strong preference for maximal bonding exhibited by the triangular particle clusters is also apparent for trapezoidal particles, but this is now confined to early growth, and is less pronounced as shells approach completion along a variety of pathways.
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