Infrared spectra of the SARS-CoV-2 spike receptor-binding domain: Molecular dynamics simulations

Jianbin Du; Ning Yao; Xiangyun Ma; Huijie Wang; Qifeng Li; Zhifang Feng

doi:10.1016/j.cplett.2022.140176

Infrared spectra of the SARS-CoV-2 spike receptor-binding domain: Molecular dynamics simulations

Chem Phys Lett. 2023 Jan:810:140176. doi: 10.1016/j.cplett.2022.140176. Epub 2022 Nov 5.

Authors

Jianbin Du¹, Ning Yao¹, Xiangyun Ma², Huijie Wang³, Qifeng Li², Zhifang Feng¹

Affiliations

¹ College of Science, Langfang Normal University, Langfang 065000, China.
² School of Precision Instrument and Optoelectronics Engineering, Tianjin University, Tianjin 300072, China.
³ College of Automation Engineering, Nanjing University of Aeronautics and Astronautics, Nanjing 211106, China.

Abstract

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has spread around the world rapidly, which seriously threatens to human health and safety. The rapid detection of the virus in the early stage is very important to prevent the cross infection and transmission. It is also a key link in the post-treatment examination. This paper has explored the infrared (IR) spectra of spike protein receptor-binding domain (RBD) for SARS-CoV-2 using molecular dynamics simulations, and the absorption bands are assigned. The calculated IR spectra of water and insulin are compared with that measured in the related literatures. The results showed that O-H stretching vibration generated a strong absorption band located around 3591 cm^-1, the oscillator strength of 310 K is slightly higher than that at 298 K. The absorption peaks have a small red shift or blue shift with the change of temperature. As a theoretical basis for the optical detection of SARS-CoV-2 virus, this work will play a positive role in promoting the development of new virus detection technology.

Keywords: Infrared spectra; Molecular dynamics; Receptor-binding domain (RBD); SARS-CoV-2.