The DOI matches its Crossref record; 86 of the 86 references it cites were found in a registry or an index.
SARS-CoV-2 simulations go exascale to predict dramatic spike opening and cryptic pockets across the proteome
Open accessAbstract
The SARS-CoV-2/COVID-19 pandemic continues to threaten global health and socioeconomic stability. Experiments have revealed snapshots of many of the viral components but not the moving parts of these molecular machines. To capture these essential processes, over a million citizen scientists have banded together through the Folding@home distributed computing project to create the world’s first exascale computer and simulate protein dynamics. An unprecedented 0.1 seconds of simulation of the viral proteome reveal how the spike complex uses conformational masking to evade an immune response, conformational changes implicated in the function of other viral proteins, and ‘cryptic’ pockets that are absent in experimental snapshots. These structures and mechanistic insights present new targets for the design of therapeutics.
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Metadata
- Authors
- Zimmerman, M. I., Porter, J. R., Ward, M. D., Singh, S., Vithani, N., Meller, A., Mallimadugula, U. L., Kuhn, C. E., Borowsky, J. H., Wiewiora, R. P., Hurley, M. F. D., Harbison, A. M., Fogarty, C. A., Coffland, J. E., Fadda, E., Voelz, V. A., Chodera, J. D., & Bowman, G. R.
- Venue
- Nature Chemistry
- Published
- 2021-05-24
- Volume
- 13
- Issue
- 7
- Pages
- 651-659
- ISSN
- 1755-4330 (ISSN-L)
- 1755-4349
- OpenAlex
- W3164917922
- Cited by
- 269
- References
- 86
- FWCI
- 15.77
- Type
- journal article
- Language
- en
- Open access
- bronze
- Licence
- www.springer.com/tdm (tdm)
- www.springer.com/tdm (vor)
- Funders
- NIH: national institute of healthNSF: national science foundation
- NIH: National institute of health
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- The paper
- Zimmerman, M. I., Porter, J. R., Ward, M. D., Singh, S., Vithani, N., Meller, A., Mallimadugula, U. L., Kuhn, C. E., Borowsky, J. H., Wiewiora, R. P., Hurley, M. F. D., Harbison, A. M., Fogarty, C. A., Coffland, J. E., Fadda, E., Voelz, V. A., Chodera, J. D., & Bowman, G. R. (2021). SARS-CoV-2 simulations go exascale to predict dramatic spike opening and cryptic pockets across the proteome. Nature Chemistry. https://doi.org/10.1038/s41557-021-00707-0
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
