tetano
Editor, Senior Moderator
Chem Phys Lett
. 2022 Aug;800:139663.
doi: 10.1016/j.cplett.2022.139663. Epub 2022 Apr 30.
Constructing high-accuracy theoretical Raman spectra of SARS-CoV-2 spike proteins based on a large fragment method
Shuang Ni[SUP] 1 [/SUP], Qiang Yang[SUP] 2 [/SUP], Jinling Huang[SUP] 1 [/SUP], Minjie Zhou[SUP] 1 [/SUP], Lai Wei[SUP] 1 [/SUP], Yue Yang[SUP] 1 [/SUP], Jiaxin Wen[SUP] 1 3 [/SUP], Wenbo Mo[SUP] 1 3 [/SUP], Wei Le[SUP] 1 [/SUP], Daojian Qi[SUP] 1 [/SUP], Lei Jin[SUP] 1 [/SUP], Bo Li[SUP] 1 [/SUP], Zongqin Zhao[SUP] 1 [/SUP], Kai Du[SUP] 1 [/SUP]
Affiliations
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.
Keywords: Large fragment; Raman spectra; SARS-CoV-2; Spike protein.
. 2022 Aug;800:139663.
doi: 10.1016/j.cplett.2022.139663. Epub 2022 Apr 30.
Constructing high-accuracy theoretical Raman spectra of SARS-CoV-2 spike proteins based on a large fragment method
Shuang Ni[SUP] 1 [/SUP], Qiang Yang[SUP] 2 [/SUP], Jinling Huang[SUP] 1 [/SUP], Minjie Zhou[SUP] 1 [/SUP], Lai Wei[SUP] 1 [/SUP], Yue Yang[SUP] 1 [/SUP], Jiaxin Wen[SUP] 1 3 [/SUP], Wenbo Mo[SUP] 1 3 [/SUP], Wei Le[SUP] 1 [/SUP], Daojian Qi[SUP] 1 [/SUP], Lei Jin[SUP] 1 [/SUP], Bo Li[SUP] 1 [/SUP], Zongqin Zhao[SUP] 1 [/SUP], Kai Du[SUP] 1 [/SUP]
Affiliations
- PMID: 35529782
- PMCID: PMC9055380
- DOI: 10.1016/j.cplett.2022.139663
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.
Keywords: Large fragment; Raman spectra; SARS-CoV-2; Spike protein.