Molecular dynamics simulation is used to model the self-assembly of polyhedral shells containing 180 trapezoidal particles that correspond to the T = 3 virus capsid. Three kinds of particle, differing only slightly in shape, are used to account for the effect of quasi-equivalence. Bond formation between particles is reversible and an explicit atomistic solvent is included. Under suitable conditions the simulations are able to produce complete shells, with the majority of unused particles remaining as monomers, and practically no other clusters. There are also no incorrectly assembled clusters. The simulations reveal details of intermediate structures along the growth pathway, information that is relevant for interpreting experiment.

中文翻译：

---

T = 3 衣壳组装的分子动力学研究

分子动力学模拟用于模拟包含 180 个梯形粒子的多面体壳的自组装，这些粒子对应于 T = 3 病毒衣壳。三种粒子，只是形状略有不同，被用来解释准等价的影响。粒子之间的键形成是可逆的，并且包括明确的原子溶剂。在合适的条件下，模拟能够产生完整的壳，大部分未使用的粒子作为单体保留，实际上没有其他簇。也没有错误组装的集群。模拟揭示了沿生长路径的中间结构的细节，这些信息与解释实验相关。