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AI-based Spectroscopic Monitoring of Real-time Interactions between SARS-CoV-2 and Human ACE2

preprint
submitted on 18.07.2020 and posted on 20.07.2020 by Sheng Ye, Guozhen Zhang, Jun Jiang

Here we demonstrate by a proof-of-concept simulation of IR spectra of complex of spike protein of SARS-CoV-2 and human ACE2, that a time-resolved spectroscopy may monitor the real-time structural information of the protein-protein complexes of interest, with the help of a machine learning protocol. The significant speedup of our approach relative to conventional quantum chemistry approach suggests a promising way of accelerating the development of real-time spectroscopy study of protein dynamics.

History

Email Address of Submitting Author

guozhen@ustc.edu.cn

Institution

University of Science and Technology of China

Country

China

ORCID For Submitting Author

0000-0003-0125-9666

Declaration of Conflict of Interest

The authors declare no conflict of interest.

Version Notes

This is the first version of the manuscript.

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