Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
. 2020 Nov-Dec;22(6):21-29.
doi: 10.1109/MCSE.2020.3015511. Epub 2020 Aug 11.

Revealing the mechanism of SARS-CoV-2 spike protein binding with ACE2

Yixin Xie  1 , Dan Du  1 , Chitra B Karki  1 , Wenhan Guo  1 , Alan E Lopez-Hernandez  1 , Shengjie Sun  1 , Brenda Y Juarez  2 , Haotian Li  2 , Jun Wang  2 , Lin Li  1   2
Affiliations
Free PMC article

Revealing the mechanism of SARS-CoV-2 spike protein binding with ACE2

Yixin Xie et al. Comput Sci Eng. 2020 Nov-Dec.
Free PMC article

Abstract

A large population in the world has been infected by COVID-19. Understanding the mechanisms of Severe Acute Respiratory Syndrome CoronaVirus 2 (SARS-CoV-2) is important for management and treatment of the COVID-19. When it comes to the infection process, one of the most important proteins in SARS-CoV-2 is the spike (S) protein, which is able to bind to human Angiotensin-Converting Enzyme 2 (ACE2) and initializes the entry of the host cell. In this study, we implemented multi-scale computational approaches to study the electrostatic features of the interfaces of the SARS-CoV-2 S protein Receptor Binding Domain (RBD) and ACE2. The simulations and analyses were performed on high-performance computing resources in Texas Advanced Computing Center (TACC). Our study identified key residues on the SARS-CoV-2, which can be used as targets for future drug design. The results shed lights on future drug design and therapeutic targets for COVID-19.

Keywords: ACE2; COVID-19; Computational biophysics; SARS-CoV-2; coronavirus; protein-protein interactions; spike protein.

PubMed Disclaimer

References

    1. J Comput Chem. 2012 Sep 15;33(24):1960-6 - PubMed
    1. BMC Biophys. 2012 May 14;5:9 - PubMed
    1. Int J Mol Sci. 2019 Apr 16;20(8): - PubMed
    1. Methods Mol Biol. 2015;1282:1-23 - PubMed
    1. J Med Virol. 2020 Apr;92(4):424-432 - PubMed

LinkOut - more resources