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

Schematic diagram of SARS-CoV-2 spike protein divides into large fragments, each colored region represents a large fragment, and Comparison between the DFT calculation using large fragments method and experimental Raman spectrum of SARS-CoV-2 spike protein. [Display omitted] •Proposing a method to fast construct high-precision Raman spectra of spike proteins using large fragments.•Constructing a high-accuracy theoretical Raman spectra of SARS-CoV-2 spike proteins and compared with our experimental spectra. 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 Pearsoncorrelation 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.