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

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.