Selected article for: "dynamic study and molecular dynamic study"
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_41
    Snippet: The homology modeling of the CoV2-RBD/ACE2 complex yielded highly consistent models compared to the crystal structures. All-atom molecular dynamics simulations were carried out to study the dynamic interactions of CoV2-RBD with human ACE2, the results were compared to the SARS-RBD/ACE2 system. The human ACE2 mutants were also constructed to mimic the rat ACE2 to investigate the roles of critical residues, and possible binding modes in other mamma.....
    Document: The homology modeling of the CoV2-RBD/ACE2 complex yielded highly consistent models compared to the crystal structures. All-atom molecular dynamics simulations were carried out to study the dynamic interactions of CoV2-RBD with human ACE2, the results were compared to the SARS-RBD/ACE2 system. The human ACE2 mutants were also constructed to mimic the rat ACE2 to investigate the roles of critical residues, and possible binding modes in other mammals. It is observed that MD simulations improved the structure at the binding interface and strengthened the interactions between the subunits.

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