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_21
Snippet: The results indicate that the homology model is very accurate, especially for the binding interface. The residues near the CoV2-RBD/ACE2 interface (defined as the combined set of ACE2 residues within 4.0 Ã… of RBD and the RBD residues within 4.0 Ã… of the ACE2) exhibited a difference of 0.43 Ã… RMSD, which is comparable to the difference between the two independently reported crystal models (an RMSD of 0.25 Ã… for the same comparison)......
Document: The results indicate that the homology model is very accurate, especially for the binding interface. The residues near the CoV2-RBD/ACE2 interface (defined as the combined set of ACE2 residues within 4.0 Ã… of RBD and the RBD residues within 4.0 Ã… of the ACE2) exhibited a difference of 0.43 Ã… RMSD, which is comparable to the difference between the two independently reported crystal models (an RMSD of 0.25 Ã… for the same comparison).
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