NTD-RBD simulation data from Cubuk et al 2021 (Nature Comms)

All-atom simulations of NTD-RBD constructs from distinct RBD starting structures obtained from folding@home simulations. All details described in our published paper.

Cubuk, J., Alston, J. J., Incicco, J. J., Singh, S., Stuchell-Brereton, M. D., Ward, M. D., Zimmerman, M. I., Vithani, N., Griffith, D., Wagoner, J. A., Bowman, G. R., Hall, K. B., Soranno, A. & Holehouse, A. S. The SARS-CoV-2 nucleocapsid protein is dynamic, disordered, and phase separates with RNA. Nat. Commun. 12, 1936 (2021).

For the ZIP file here, we have 200 directories, where each directory contains two independent replicas run from different starting RBD structures. In these simulations, RBD backbone positions are held fixed, while NTD backbone positions are sampled. All sidechain degrees of freedom are sampled.