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. 2021 Sep 2;6(36):23432–23441. doi: 10.1021/acsomega.1c03384

Figure 7.

Figure 7

Hydrogen-bond network and interchain interactions of the S-protein of SARS-CoV. (A) Probabilities of contact formation between the residues of chain A and the residues of chains B and C at different stages of the down-to-up transitions. The structures from PaCS-MD around the RMSD values of 2.5, 10.0, 15.0, and 27.0 Å (from left to right panels) were used to calculate the probabilities of contact formation. (B, C) Structural illustrations for the interfacial hydrogen bonds formed between the RBD of chain A and the S2 of chain C (B), and the donor–acceptor distances for the corresponding hydrogen bonds as a function of PaCS-MD cycles (C). (D, E) Same as (B, C) but for the interfacial hydrogen bonds formed between the RBD of chain A and the NTD of chain C.