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Supramolecular Organization of SARS-CoV and SARS-CoV-2 Virions Revealed by Coarse-Grained Models of Intact Virus Envelopes
Supramolecular Organization of SARS-CoV and SARS-CoV-2 Virions Revealed by Coarse-Grained Models of Intact Virus Envelopes
- Source :
- Journal of Chemical Information and Modeling
- Publication Year :
- 2021
- Publisher :
- American Chemical Society (ACS), 2021.
-
Abstract
- The coronavirus disease 19 (COVID-19) pandemic is causing a global health crisis and has already caused a devastating societal and economic burden. The pathogen, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has a high sequence and architecture identity with SARS-CoV, but far more people have been infected by SARS-CoV-2. Here, combining the structural data from cryo-electron microscopy and structure prediction, we constructed bottom-up Martini coarse-grained models of intact SARS-CoV and SARS-CoV-2 envelopes. Microsecond molecular dynamics simulations were performed, allowing us to explore their dynamics and supramolecular organization. Both SARS-CoV and SARS-CoV-2 envelopes present a spherical morphology, with structural proteins forming multiple string-like islands in the membrane and clusters between the heads of spike proteins. Critical differences between the SARS-CoV and SARS-CoV-2 envelopes are the interaction pattern between the spike proteins and the flexibility of the spike proteins. Our models provide structural and dynamic insights into the SARS virus envelopes and could be used for further investigation, such as drug design and membrane fusion and fission processes.
- Subjects :
- 0303 health sciences
SARS-CoV-2
viruses
General Chemical Engineering
fungi
Cryoelectron Microscopy
Virion
virus diseases
COVID-19
General Chemistry
Library and Information Sciences
010402 general chemistry
01 natural sciences
Article
0104 chemical sciences
3. Good health
Computer Science Applications
body regions
03 medical and health sciences
Severe acute respiratory syndrome-related coronavirus
Viral Envelope
Spike Glycoprotein, Coronavirus
Humans
skin and connective tissue diseases
030304 developmental biology
Subjects
Details
- ISSN :
- 1549960X and 15499596
- Volume :
- 62
- Database :
- OpenAIRE
- Journal :
- Journal of Chemical Information and Modeling
- Accession number :
- edsair.doi.dedup.....95bc256044f3bd8e7cc68fd5492e4750
- Full Text :
- https://doi.org/10.1021/acs.jcim.1c01240