Dynamical asymmetry exposes 2019-nCoV prefusion spike

Susmita Roy

The copyright holder for this preprint (which was not peer-reviewed) is the . https://doi.org/10.1101/2020.04.20.052290 doi: bioRxiv preprint reduced temperature-dependent (T*=0.50T R , T*=0.58T R, and T*=0.83T R ) analyses are shown for clarity in Fig. S4 . Population distribution as a function of the fraction of native inter-chain contacts formed in the S1-head-down state is monitored over these temperatures. Four states emerge as indicated in Fig. 3B and Fig. S4 . As the temperature increases the population shifts more towards the S1-head-up state. At T*=0.58T R the population of 1up-2down state appears as a predominant population in the conformational landscape which correlates well with the recent Cryo-EM data (7) . We have performed all our simulations being consistent with this selected temperature. The RMSD analyses ensure the correctness of the simulation progress and the emergence of the correct structure (Fig. S3) .