Computational Prediction of Mutational Effects on SARS-CoV-2 Binding by Relative Free Energy Calculations.
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ABSTRACT:
SUBMITTER: Zou J
PROVIDER: S-EPMC7460864 | biostudies-literature | 2020 Dec
REPOSITORIES: biostudies-literature
Publications
Computational Prediction of Mutational Effects on SARS-CoV-2 Binding by Relative Free Energy Calculations.
Zou Junjie J Yin Jian J Fang Lei L Yang Mingjun M Wang Tianyuan T Wu Weikun W Bellucci Michael A MA Zhang Peiyu P
Journal of chemical information and modeling 20200831 12
The ability of coronaviruses to infect humans is invariably associated with their binding strengths to human receptor proteins. Both SARS-CoV-2, initially named 2019-nCoV, and SARS-CoV were reported to utilize angiotensin-converting enzyme 2 (ACE2) as an entry receptor in human cells. To better understand the interplay between SARS-CoV-2 and ACE2, we performed computational alanine scanning mutagenesis on the "hotspot" residues at protein-protein interfaces using relative free energy calculation ...[more]
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