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_3
Snippet: Although the crystal structure and the predicted model of the CoV2-RBD/ACE2 complex provide important information about the binding interactions at the molecular interfaces, MD simulations can extend the knowledge to a dynamics regime in a fully solvated environment. The importance of the ACE2 residues was investigated by simulating the complexes with ACE2 mutants, in which partial dissociation from the ACE2 was observed within 500 ns simulations.....
Document: Although the crystal structure and the predicted model of the CoV2-RBD/ACE2 complex provide important information about the binding interactions at the molecular interfaces, MD simulations can extend the knowledge to a dynamics regime in a fully solvated environment. The importance of the ACE2 residues was investigated by simulating the complexes with ACE2 mutants, in which partial dissociation from the ACE2 was observed within 500 ns simulations. The control simulations of the SARS-RBD/ACE2 complexes allowed the detailed comparison in receptor binding for the two different types of viruses.
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