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_42
Snippet: The structure of the complex interface is highly stable for all simulations of CoV2-RBD/ACE2 complex in the wild type. The loop region between β 6 and β 7 can potentially form more contacts with the ACE2 as observed in one simulation trajectory. The simulations results also reveal that the interactions between CoV2-RBD and the ACE2 are mediated by water molecules at the interfaces, stressing the necessity of accounting for the explicit water mo.....
Document: The structure of the complex interface is highly stable for all simulations of CoV2-RBD/ACE2 complex in the wild type. The loop region between β 6 and β 7 can potentially form more contacts with the ACE2 as observed in one simulation trajectory. The simulations results also reveal that the interactions between CoV2-RBD and the ACE2 are mediated by water molecules at the interfaces, stressing the necessity of accounting for the explicit water molecules when quantifying the binding affinity.
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