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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 \u201chotspot\u201d residues at protein\u2013protein interfaces using relative free energy calculations. Our data suggest that the mutations in SARS-CoV-2 lead to a greater binding affinity relative to SARS-CoV. In addition, our free energy calculations provide insight into the infectious ability of viruses on a physical basis and also provide useful information for the design of antiviral drugs.<\/jats:p>","DOI":"10.1021\/acs.jcim.0c00679","type":"journal-article","created":{"date-parts":[[2020,7,28]],"date-time":"2020-07-28T19:26:22Z","timestamp":1595964382000},"page":"5794-5802","source":"Crossref","is-referenced-by-count":66,"title":["Computational Prediction of Mutational Effects on\nSARS-CoV\u20112 Binding by Relative Free Energy Calculations"],"prefix":"10.1021","volume":"60","author":[{"given":"Junjie","family":"Zou","sequence":"first","affiliation":[{"name":"Shenzhen Jingtai Technology Co., Ltd. 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