The maturation of HIV-1 viral particles is essential for viral infectivity. During maturation, many copies of the capsid protein (CA) self-assemble into a capsid shell to enclose the viral RNA. The mechanistic details of the initiation and early stages of capsid assembly remain to be delineated. We present coarse-grained simulations of capsid assembly under various conditions, considering not only capsid lattice self-assembly but also the potential disassembly of capsid upon delivery to the cytoplasm of a target cell. The effects of CA concentration, molecular crowding, and the conformational variability of CA are described, with results indicating that capsid nucleation and growth is a multi-stage process requiring well-defined metastable intermediates. Generation of the mature capsid lattice is sensitive to local conditions, with relatively subtle changes in CA concentration and molecular crowding influencing self-assembly and the ensemble of structural morphologies.

中文翻译：

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粗粒度模拟揭示了HIV-1衣壳自组装的关键特征。

HIV-1病毒颗粒的成熟对于病毒感染性至关重要。在成熟过程中，衣壳蛋白（CA）的许多副本会自组装到衣壳中，以包围病毒RNA。衣壳组装的起始阶段和早期阶段的机制细节仍有待描述。我们提出了在各种条件下衣壳装配的粗粒度模拟，不仅考虑了衣壳晶格的自组装，而且还考虑了衣壳在递送至靶细胞的细胞质后的潜在拆卸能力。描述了CA浓度，分子拥挤和CA构象变异的影响，结果表明衣壳成核和生长是一个需要明确定义的亚稳中间体的多阶段过程。成熟衣壳晶格的生成对局部条件敏感，