Selected article for: "binding interface and crystal structure"
Author: Cecylia S. Lupala; Xuanxuan Li; Jian Lei; Hong Chen; Jianxun Qi; Haiguang Liu; Xiao-dong Su
Title: Computational simulations reveal the binding dynamics between human ACE2 and the receptor binding domain of SARS-CoV-2 spike protein
  • Document date: 2020_3_27
    • ID: kifqgskc_33
    Snippet: water molecules at the binding interface, simultaneously located within 2.5 Ã… of both the CoV2-RBD and the ACE2 (Figure 6 ). These water molecules can function as bridges by forming hydrogen bonds with the residues from the RBD or the ACE2. The dwelling time of water molecules at the interface can be a few nanoseconds, as revealed by the MD simulations. This results is also consistent with the crystal structure, which has 12 water molecules at t.....
    Document: water molecules at the binding interface, simultaneously located within 2.5 Ã… of both the CoV2-RBD and the ACE2 (Figure 6 ). These water molecules can function as bridges by forming hydrogen bonds with the residues from the RBD or the ACE2. The dwelling time of water molecules at the interface can be a few nanoseconds, as revealed by the MD simulations. This results is also consistent with the crystal structure, which has 12 water molecules at the interface (Figure 6c ). These discoveries emphasize the role of the water molecules, which desires detailed quantification to understand the interactions between the RBD and the ACE2.

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