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

20 July 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

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.

Keywords

machine learning
IR spectra
Protein structure
SARS-CoV-2 Spike protein

Supplementary materials

Title
Description
Actions
Title
SARS-CoV-2-IR-SI
Description
Actions

Comments

Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.