Fig. 5: Comparison of variant-emulating CG models to that of the wild type (WT).
From: Cooperative multivalent receptor binding promotes exposure of the SARS-CoV-2 fusion machinery core
a Summary statistics for the difference in the probabilities of the closed (black), 1 RBD open (red), 2 RBD open (green), and 3 RBD open (blue) conformational states for the variants and that of the WT (Pvariant − PWT). b Summary statistics for the difference in the fraction of S1 monomers bound to ACE2 (blue) and spike trimers with complete exposure of the S2 trimeric core (green) for the variants and that of the WT (fvariant – fWT); here, the stoichiometric ratio of ACE2 dimers to spike trimers is 2.56:1 (i.e., 64 ACE2 dimers to 25 spike trimers). The five variant-emulating CG models are: enhanced S1–S2 interactions ((+)S1S2), enhanced RBD-ACE2 interactions ((+)RBDACE2), enhanced S1–S2 and RBD-ACE2 interactions ((+)S1S2(+)RBDACE2), increased open-state conformational sampling (E0.3c+0.7o), and increased closed-state conformational sampling (E0.7c+0.3o). All data points report the mean and standard error from triplicate simulations.
