A large population in the world has been infected by COVID-19. Understanding the mechanisms of Severe Acute Respiratory Syndrome CoronaVirus 2 (SARS-CoV-2) is important for the management and treatment of COVID-19. When it comes to the infection process, one of the most important proteins in SARS-CoV-2 is the spike (S) protein, which is able to bind to human Angiotensin-Converting Enzyme 2 (ACE2) and initializes the entry of the host cell. In this study, we implemented multiscale computational approaches to study the electrostatic features of the interfaces of the SARS-CoV-2 S protein receptor binding domain and ACE2. The simulations and analyses were performed on high-performance computing resources in the Texas Advanced Computing Center. Our study identified key residues on SARS-CoV-2, which can be used as targets for future drug design. The results shed light on future drug design and therapeutic targets for COVID-19.

中文翻译：

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揭示SARS-CoV-2刺突蛋白与ACE2结合的机制

世界上有大量人口感染了 COVID-19。了解严重急性呼吸系统综合症冠状病毒 2 (SARS-CoV-2) 的机制对于 COVID-19 的管理和治疗很重要。在感染过程中，SARS-CoV-2 中最重要的蛋白质之一是刺突 (S) 蛋白，它能够与人血管紧张素转换酶 2 (ACE2) 结合并初始化宿主的进入细胞。在这项研究中，我们实施了多尺度计算方法来研究 SARS-CoV-2 S 蛋白受体结合域和 ACE2 的界面的静电特征。模拟和分析是在德克萨斯高级计算中心的高性能计算资源上进行的。我们的研究确定了 SARS-CoV-2 上的关键残留物，可用作未来药物设计的目标。