The coronavirus disease 19 (COVID-19) pandemic is causing a global health crisis and has already caused a devastating societal and economic burden. The pathogen, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has a high sequence and architecture identity with SARS-CoV, but far more people have been infected by SARS-CoV-2. Here, combining structural data from cryo-EM and structure prediction, we constructed bottom-up Martini coarse-grained models of intact SARS-CoV and SARS-CoV-2 envelopes. Microsecond molecular dynamics simulations were performed, allowing us to explore their dynamics and supramolecular organization. Both SARS-CoV and SARS-CoV-2 envelopes present a spherical morphology with structural proteins forming multiple string-like islands in the membrane and clusters between heads of spike proteins. Critical differences between the SARS-CoV and SARS-CoV-2 envelopes are the interaction pattern between spike proteins and the flexibility of spike proteins. Our models provide structural and dynamic insights in the SARS virus envelopes, and could be used for further investigation, such as drug design, and fusion and fission processes.

中文翻译：

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完整病毒包膜的粗粒度模型揭示了 SARS-CoV 和 SARS-CoV-2 病毒粒子的超分子组织

冠状病毒病 19 (COVID-19) 大流行正在引发全球健康危机，并且已经造成了毁灭性的社会和经济负担。病原体严重急性呼吸系统综合症冠状病毒 2 (SARS-CoV-2) 与 SARS-CoV 具有高度的序列和结构同一性，但被 SARS-CoV-2 感染的人要多得多。在这里，结合来自冷冻电镜的结构数据和结构预测，我们构建了完整 SARS-CoV 和 SARS-CoV-2 包膜的自下而上的 Martini 粗粒度模型。进行了微秒分子动力学模拟，使我们能够探索它们的动力学和超分子组织。SARS-CoV 和 SARS-CoV-2 包膜均呈现球形形态，结构蛋白在膜中形成多个线状岛，并在刺突蛋白头之间形成簇。SARS-CoV 和 SARS-CoV-2 包膜之间的关键区别在于刺突蛋白之间的相互作用模式和刺突蛋白的灵活性。我们的模型提供了 SARS 病毒包膜的结构和动态见解，可用于进一步研究，例如药物设计、融合和裂变过程。