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Network analysis uncovers the communication structure of SARS-CoV-2 spike protein identifying sites for immunogen design.

Publication ,  Journal Article
Manrique, PD; Chakraborty, S; Henderson, R; Edwards, RJ; Mansbach, R; Nguyen, K; Stalls, V; Saunders, C; Mansouri, K; Acharya, P; Korber, B ...
Published in: iScience
January 20, 2023

The COVID-19 pandemic, caused by the SARS-CoV-2 virus, has triggered myriad efforts to understand the structure and dynamics of this complex pathogen. The spike glycoprotein of SARS-CoV-2 is a significant target for immunogens as it is the means by which the virus enters human cells, while simultaneously sporting mutations responsible for immune escape. These functional and escape processes are regulated by complex molecular-level interactions. Our study presents quantitative insights on domain and residue contributions to allosteric communication, immune evasion, and local- and global-level control of functions through the derivation of a weighted graph representation from all-atom MD simulations. Focusing on the ancestral form and the D614G-variant, we provide evidence of the utility of our approach by guiding the selection of a mutation that alters the spike's stability. Taken together, the network approach serves as a valuable tool to evaluate communication "hot-spots" in proteins to guide design of stable immunogens.

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Published In

iScience

DOI

EISSN

2589-0042

Publication Date

January 20, 2023

Volume

26

Issue

1

Start / End Page

105855

Location

United States
 

Citation

APA
Chicago
ICMJE
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NLM
Manrique, P. D., Chakraborty, S., Henderson, R., Edwards, R. J., Mansbach, R., Nguyen, K., … Gnanakaran, S. (2023). Network analysis uncovers the communication structure of SARS-CoV-2 spike protein identifying sites for immunogen design. IScience, 26(1), 105855. https://doi.org/10.1016/j.isci.2022.105855
Manrique, Pedro D., Srirupa Chakraborty, Rory Henderson, Robert J. Edwards, Rachael Mansbach, Kien Nguyen, Victoria Stalls, et al. “Network analysis uncovers the communication structure of SARS-CoV-2 spike protein identifying sites for immunogen design.IScience 26, no. 1 (January 20, 2023): 105855. https://doi.org/10.1016/j.isci.2022.105855.
Manrique PD, Chakraborty S, Henderson R, Edwards RJ, Mansbach R, Nguyen K, et al. Network analysis uncovers the communication structure of SARS-CoV-2 spike protein identifying sites for immunogen design. iScience. 2023 Jan 20;26(1):105855.
Manrique, Pedro D., et al. “Network analysis uncovers the communication structure of SARS-CoV-2 spike protein identifying sites for immunogen design.IScience, vol. 26, no. 1, Jan. 2023, p. 105855. Pubmed, doi:10.1016/j.isci.2022.105855.
Manrique PD, Chakraborty S, Henderson R, Edwards RJ, Mansbach R, Nguyen K, Stalls V, Saunders C, Mansouri K, Acharya P, Korber B, Gnanakaran S. Network analysis uncovers the communication structure of SARS-CoV-2 spike protein identifying sites for immunogen design. iScience. 2023 Jan 20;26(1):105855.
Journal cover image

Published In

iScience

DOI

EISSN

2589-0042

Publication Date

January 20, 2023

Volume

26

Issue

1

Start / End Page

105855

Location

United States