{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,5]],"date-time":"2026-04-05T02:28:45Z","timestamp":1775356125882,"version":"3.50.1"},"reference-count":17,"publisher":"Microbiology Society","issue":"9","license":[{"start":{"date-parts":[[2020,9,1]],"date-time":"2020-09-01T00:00:00Z","timestamp":1598918400000},"content-version":"unspecified","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100018537","name":"National Science and Technology Major Project","doi-asserted-by":"crossref","award":["2018ZX09711003"],"award-info":[{"award-number":["2018ZX09711003"]}],"id":[{"id":"10.13039\/501100018537","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"crossref","award":["31771412"],"award-info":[{"award-number":["31771412"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"crossref"}]},{"name":"Special Fund for strategic bio-resources from Chinese Academy of Sciences","award":["ZSYS-014"],"award-info":[{"award-number":["ZSYS-014"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2020,9,1]]},"abstract":"<jats:p>We constructed complex models of SARS-CoV-2 spike protein binding to pangolin or human ACE2, the receptor for virus transmission, and estimated the binding free energy changes using molecular dynamics simulation. SARS-CoV-2 can bind to both pangolin and human ACE2, but has a significantly lower binding affinity for pangolin ACE2 due to the increased binding free energy (9.5 kcal mol<jats:sup>\u22121<\/jats:sup>). Human ACE2 is among the most polymorphous genes, for which we identified 317 missense single-nucleotide variations (SNVs) from the dbSNP database. Three SNVs, E329G (rs143936283), M82I (rs267606406) and K26R (rs4646116), had a significant reduction in binding free energy, which indicated higher binding affinity than wild-type ACE2 and greater susceptibility to SARS-CoV-2 infection for people with them. Three other SNVs, D355N (rs961360700), E37K (rs146676783) and I21T (rs1244687367), had a significant increase in binding free energy, which indicated lower binding affinity and reduced susceptibility to SARS-CoV-2 infection.<\/jats:p>","DOI":"10.1099\/jgv.0.001452","type":"journal-article","created":{"date-parts":[[2020,6,15]],"date-time":"2020-06-15T15:14:52Z","timestamp":1592234092000},"page":"921-924","source":"Crossref","is-referenced-by-count":49,"title":["Molecular simulation of SARS-CoV-2 spike protein binding to pangolin ACE2 or human ACE2 natural variants reveals altered susceptibility to infection"],"prefix":"10.1099","volume":"101","author":[{"given":"Jingfang","family":"Wang","sequence":"first","affiliation":[{"name":"Key Laboratory of Molecular Virology and Immunology, Institut Pasteur of Shanghai, Center for Biosafety Mega-Science, Chinese Academy of Sciences, Shanghai 200031, PR China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xintian","family":"Xu","sequence":"additional","affiliation":[{"name":"University of Chinese Academy of Sciences, Beijing 100039, PR China"},{"name":"Key Laboratory of Molecular Virology and Immunology, Institut Pasteur of Shanghai, Center for Biosafety Mega-Science, Chinese Academy of Sciences, Shanghai 200031, PR China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xinbo","family":"Zhou","sequence":"additional","affiliation":[{"name":"National Engineering Research Center For the Emergence Drugs, Beijing Institute of Pharmacology and Toxicology, Beijing 100850, PR China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ping","family":"Chen","sequence":"additional","affiliation":[{"name":"The Joint Program in Infection and Immunity, a. Guangzhou Women and Children's Medical Center, Guangzhou Medical University, Guangzhou, 510623, China; and b. Institute Pasteur of Shanghai, Chinese Academy of Sciences, Shanghai 200031, PR China"},{"name":"Key Laboratory of Synthetic Biology, CAS Center for Excellence in Molecular Plant Sciences, Chinese Academy of Sciences, Shanghai 200032, PR China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9987-8002","authenticated-orcid":false,"given":"Huiying","family":"Liang","sequence":"additional","affiliation":[{"name":"The Joint Program in Infection and Immunity, a. Guangzhou Women and Children's Medical Center, Guangzhou Medical University, Guangzhou, 510623, China; and b. Institute Pasteur of Shanghai, Chinese Academy of Sciences, Shanghai 200031, PR China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xuan","family":"Li","sequence":"additional","affiliation":[{"name":"Key Laboratory of Synthetic Biology, CAS Center for Excellence in Molecular Plant Sciences, Chinese Academy of Sciences, Shanghai 200032, PR China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Wu","family":"Zhong","sequence":"additional","affiliation":[{"name":"National Engineering Research Center For the Emergence Drugs, Beijing Institute of Pharmacology and Toxicology, Beijing 100850, PR China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Pei","family":"Hao","sequence":"additional","affiliation":[{"name":"University of Chinese Academy of Sciences, Beijing 100039, PR China"},{"name":"The Joint Program in Infection and Immunity, a. 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