Ni Shuang, Yang Qiang, Huang Jinling, Zhou Minjie, Wei Lai, Yang Yue, Wen Jiaxin, Mo Wenbo, Le Wei, Qi Daojian, Jin Lei, Li Bo, Zhao Zongqin, Du Kai
Laser Fusion Research Center, China Academy of Engineering Physics, 621900 Mianyang, China.
China Academy of Engineering Physics, 621900 Mianyang, China.
Chem Phys Lett. 2022 Aug;800:139663. doi: 10.1016/j.cplett.2022.139663. Epub 2022 Apr 30.
In order to control COVID-19, rapid and accurate detection of the pathogenic, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), is an urgent task. The target spike proteins of SARS-CoV-2 have been detected experimentally via Raman spectroscopy. However, there lacks high-accuracy theoretical Raman spectra of the spike proteins to as a standard reference for the clinic diagnostic purpose. In this paper, we propose a large fragment method to construct the high-precision Raman spectra for the spike proteins. The large fragment method not only reduces the calculation error but also improves the accuracy of the protein Raman spectra by completely calculating the interactions within the large fragment. The Pearson correlation coefficient of theoretical Raman spectra is greater than 0.929 or more. Compared with the experimental spectra, the characteristic patterns are easily visible. This work provides a detection standard for the spike proteins which shall bring a step closer to the fast recognition of SARS-CoV-2 Raman spectroscopy method.
为了控制新型冠状病毒肺炎（COVID-19），快速准确地检测致病性严重急性呼吸综合征冠状病毒2（SARS-CoV-2）是一项紧迫任务。SARS-CoV-2的目标刺突蛋白已通过拉曼光谱法进行了实验检测。然而，缺乏用于临床诊断目的的高精度刺突蛋白理论拉曼光谱作为标准参考。在本文中，我们提出了一种大片段方法来构建刺突蛋白的高精度拉曼光谱。大片段方法不仅减少了计算误差，还通过完全计算大片段内的相互作用提高了蛋白质拉曼光谱的准确性。理论拉曼光谱的皮尔逊相关系数大于或等于0.929。与实验光谱相比，特征模式清晰可见。这项工作为刺突蛋白提供了一种检测标准，这将使拉曼光谱法对SARS-CoV-2的快速识别更近一步。
