Centre for Sport, Exercise and Life Sciences (CSELS), Faculty of Health and Life Sciences, Coventry University, Coventry, UK.
Bioessays. 2022 Sep;44(9):e2200060. doi: 10.1002/bies.202200060. Epub 2022 Jul 17.
The SARS-CoV-2 virus is responsible for the COVID-19 pandemic the world experience since 2019. The protein responsible for the first steps of cell invasion, the spike protein, has probably received the most attention in light of its central role during infection. Computational approaches are among the tools employed by the scientific community in the enormous effort to study this new affliction. One of these methods, namely molecular dynamics (MD), has been used to characterize the function of the spike protein at the atomic level and unveil its structural features from a dynamic perspective. In this review, we focus on these main findings, including spike protein flexibility, rare S protein conformational changes, cryptic epitopes, the role of glycans, drug repurposing, and the effect of spike protein variants.
严重急性呼吸综合征冠状病毒 2 型（SARS-CoV-2）引发了 2019 年以来的 COVID-19 大流行。在感染过程中，刺突蛋白作为病毒入侵细胞的第一步所必需的蛋白，受到了最多的关注。计算方法是科学界研究这种新疾病的众多工具之一。其中一种方法，即分子动力学（MD），已被用于在原子水平上表征刺突蛋白的功能，并从动态角度揭示其结构特征。在这篇综述中，我们重点介绍了这些主要发现，包括刺突蛋白的柔韧性、S 蛋白构象的罕见变化、隐蔽表位、糖基的作用、药物再利用以及刺突蛋白变体的影响。
