The recent outbreak of COVID-19 caused by SARS-CoV-2 led to a race in finding a cure. Different drug targets were recognized, but in most cases the main target has been identified in the virus spike protein because it is crucial for the virus to gain entry into human cells. The virus spike protein undergoes large dynamic changes in order to bind to the entry point in human cells, which is a surface protein known as Angiotensin-Converting Enzyme 2 (ACE2). The spike – ACE2 interaction represents the major target for vaccines and antiviral drugs. Incidentally, all intermediate structures in the folding pathways could become potential drug targets. This study reports the simulation of the transition pathway of the spike protein and includes its animation that can help also non-experts to visually understand how the infection starts. The simulation of the spike protein's transition pathway has been done by using the NMSim software, which makes use of a three-step protocol including Coarse Grain, Normal Mode Analysis, and Elastic Network Model methods, providing realistic intermediates at a reasonable simulation time.

中文翻译：

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未绑定和绑定的SARS-CoV-2穗蛋白之间的过渡结构到人类ACE2：药物设计的潜在目标。

由SARS-CoV-2引起的最近COVID-19爆发导致一场寻找治愈的竞赛。可以识别出不同的药物靶标，但是在大多数情况下，已经在病毒刺突蛋白中确定了主要靶标，因为这对于病毒进入人体细胞至关重要。为了与人体细胞的进入点结合，病毒刺突蛋白经历了巨大的动态变化，这是一种被称为血管紧张素转化酶2（ACE2）的表面蛋白。峰值– ACE2相互作用代表了疫苗和抗病毒药物的主要目标。顺便提及，折叠途径中的所有中间结构都可能成为潜在的药物靶标。这项研究报告了刺突蛋白过渡途径的模拟，并包括其动画，这也可以帮助非专家从视觉上理解感染的开始方式。