Abstract Enveloped viruses such as the flaviviruses represent a significant burden to human health around the world, with hundreds of millions of people each year affected by dengue alone. In an effort to improve our understanding of the molecular basis for the infective mechanisms of these viruses, extensive computational modelling approaches have been applied to elucidate their conformational dynamics. Multiscale protocols have been developed to simulate flavivirus envelopes in close accordance with biophysical data, in particular derived from cryo-electron microscopy, enabling high-resolution refinement of their structures and elucidation of the conformational changes associated with adaptation both to host environments and to immunological factors such as antibodies. Likewise, integrative modelling efforts combining data from biophysical experiments and from genome sequencing with chemical modification are providing unparalleled insights into the architecture of the previously unresolved nucleocapsid complex. Collectively, this work provides the basis for the future rational design of new antiviral therapeutics and vaccine development strategies targeting enveloped viruses.

中文翻译：

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黄病毒动力学的计算模型：来龙去脉

摘要 黄病毒等包膜病毒给全世界人类健康带来了重大负担，每年仅登革热就有数亿人受到影响。为了提高我们对这些病毒感染机制的分子基础的理解，广泛的计算建模方法已被应用于阐明它们的构象动力学。已经开发了多尺度协议来模拟黄病毒包膜，特别是根据生物物理数据，特别是来自冷冻电子显微镜的数据，能够高分辨率地细化其结构并阐明与适应宿主环境和免疫因素相关的构象变化比如抗体。同样，将生物物理实验和基因组测序数据与化学修饰相结合的综合建模工作，为之前未解决的核衣壳复合物的结构提供了无与伦比的见解。总的来说，这项工作为未来合理设计针对包膜病毒的新型抗病毒疗法和疫苗开发策略提供了基础。