{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,6]],"date-time":"2026-10-06T00:53:24Z","timestamp":1791248004684,"version":"4.1.0"},"reference-count":41,"publisher":"Wiley","issue":"1","license":[{"start":{"date-parts":[[2021,3,1]],"date-time":"2021-03-01T00:00:00Z","timestamp":1614556800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["U1930402"],"award-info":[{"award-number":["U1930402"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Quant. Biol."],"published-print":{"date-parts":[[2021,3]]},"abstract":"<jats:sec>\n                    <jats:title>Background<\/jats:title>\n                    <jats:p>A novel coronavirus (the SARS\u2010CoV\u20102) has been identified in January 2020 as the causal pathogen for COVID\u201019, a pandemic started near the end of 2019. The Angiotensin converting enzyme 2 protein (ACE2) utilized by the SARS\u2010CoV as a receptor was found to facilitate the infection of SARS\u2010CoV\u20102, initiated by the binding of the spike protein to human ACE2.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Methods<\/jats:title>\n                    <jats:p>Using homology modeling and molecular dynamics (MD) simulation methods, we report here the detailed structure and dynamics of the ACE2\u00a0in complex with the receptor binding domain (RBD) of the SARS\u2010CoV\u20102 spike protein.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Results<\/jats:title>\n                    <jats:p>The predicted model is highly consistent with the experimentally determined structures, validating the homology modeling results. Besides the binding interface reported in the crystal structures, novel binding poses are revealed from all\u2010atom MD simulations. The simulation data are used to identify critical residues at the complex interface and provide more details about the interactions between the SARS\u2010CoV\u20102 RBD and human ACE2.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Conclusion<\/jats:title>\n                    <jats:p>Simulations reveal that RBD binds to both open and closed state of ACE2. Two human ACE2\u00a0mutants and rat ACE2 are modeled to study the mutation effects on RBD binding to ACE2. The simulations show that the N\u2010terminal helix and the K353 are very important for the tight binding of the complex, the mutants are found to alter the binding modes of the CoV2\u2010RBD to ACE2.<\/jats:p>\n                  <\/jats:sec>","DOI":"10.15302\/j-qb-020-0231","type":"journal-article","created":{"date-parts":[[2021,1,31]],"date-time":"2021-01-31T22:59:36Z","timestamp":1612133976000},"page":"61-72","source":"Crossref","is-referenced-by-count":17,"title":["Computational simulations reveal the binding dynamics between human ACE2 and the receptor binding domain of SARS\u2010CoV\u20102 spike protein"],"prefix":"10.1002","volume":"9","author":[{"given":"Cecylia S.","family":"Lupala","sequence":"first","affiliation":[{"name":"<!--1--> Complex Systems Division Beijing Computational Science Research Center Beijing 100193 China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xuanxuan","family":"Li","sequence":"additional","affiliation":[{"name":"<!--1--> Complex Systems Division Beijing Computational Science Research Center Beijing 100193 China"},{"name":"<!--2--> Engingeering Physics Department Tsinghua University Beijing 100084 China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jian","family":"Lei","sequence":"additional","affiliation":[{"name":"<!--3--> State Key Laboratory of Biotherapy and Cancer Center National Clinical Research Center for Geriatrics West China Hospital Sichuan University Chengdu 610041 China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hong","family":"Chen","sequence":"additional","affiliation":[{"name":"<!--4--> School of Life Sciences State Key Laboratory of Protein and Plant Gene Research and Biomedical Pioneering Innovation Center (BIOPIC) Peking University Beijing 100871 China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jianxun","family":"Qi","sequence":"additional","affiliation":[{"name":"<!--5--> CAS Key Laboratory of Pathogenic Microbiology and Immunology Institute of Microbiology Chinese Academy of Sciences Beijing 100101 China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Haiguang","family":"Liu","sequence":"additional","affiliation":[{"name":"<!--1--> Complex Systems Division Beijing Computational Science Research Center Beijing 100193 China"},{"name":"<!--6--> Physics Department Beijing Normal University Beijing 100875 China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xiao\u2010Dong","family":"Su","sequence":"additional","affiliation":[{"name":"<!--4--> School of Life Sciences State Key Laboratory of Protein and Plant Gene Research and Biomedical Pioneering Innovation Center (BIOPIC) Peking University Beijing 100871 China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2021,3]]},"reference":[{"key":"e_1_2_9_2_2","doi-asserted-by":"publisher","DOI":"10.1056\/nejmoa2001017"},{"key":"e_1_2_9_3_2","doi-asserted-by":"publisher","DOI":"10.1038\/s41586\u2010020\u20102008\u20103"},{"key":"e_1_2_9_4_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbrc.2020.05.028"},{"key":"e_1_2_9_5_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0140\u20106736(20)30251\u20108"},{"key":"e_1_2_9_6_2","doi-asserted-by":"publisher","DOI":"10.1038\/nature02145"},{"key":"e_1_2_9_7_2","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.C300520200"},{"key":"e_1_2_9_8_2","doi-asserted-by":"publisher","DOI":"10.1126\/science.1116480"},{"key":"e_1_2_9_9_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.pharmthera.2010.06.003"},{"key":"e_1_2_9_10_2","doi-asserted-by":"crossref","unstructured":"Bao L. 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