Constructing high-accuracy theoretical Raman spectra of SARS-CoV-2 spike proteins based on a large fragment method.

ABSTRACT

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 via Raman spectroscopy method.