Computational Study of Helicase from SARS-CoV-2 in RNA-Free and Engaged Form
Abstract
:1. Introduction
2. Results and Discussion
2.1. General Behaviour of the RNA-Free and the RNA-Engaged Systems
2.1.1. Deviations from the Starting Structure
2.1.2. Backbone Fluctuations
2.1.3. Clustering
2.2. Collective Motions in the RNA-Free and RNA-Engaged Forms
2.2.1. Correlation of the Motions
2.2.2. Principal Component Analysis
2.2.3. Conformational Space
2.2.4. Comparison with Previous Simulations
2.3. Interdomain Contact Frequencies
2.3.1. B–2A Interactions
2.3.2. A–2A Interactions
2.3.3. RNA–NSP13 Interactions
2.3.4. ADP–NSP13 Interactions
3. Materials and Methods
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Di Matteo, F.; Frumenzio, G.; Chandramouli, B.; Grottesi, A.; Emerson, A.; Musiani, F. Computational Study of Helicase from SARS-CoV-2 in RNA-Free and Engaged Form. Int. J. Mol. Sci. 2022, 23, 14721. https://doi.org/10.3390/ijms232314721
Di Matteo F, Frumenzio G, Chandramouli B, Grottesi A, Emerson A, Musiani F. Computational Study of Helicase from SARS-CoV-2 in RNA-Free and Engaged Form. International Journal of Molecular Sciences. 2022; 23(23):14721. https://doi.org/10.3390/ijms232314721
Chicago/Turabian StyleDi Matteo, Francesca, Giorgia Frumenzio, Balasubramanian Chandramouli, Alessandro Grottesi, Andrew Emerson, and Francesco Musiani. 2022. "Computational Study of Helicase from SARS-CoV-2 in RNA-Free and Engaged Form" International Journal of Molecular Sciences 23, no. 23: 14721. https://doi.org/10.3390/ijms232314721