{"doi":"10.1109/mcse.2020.3015511","title":"Revealing the Mechanism of SARS-CoV-2 Spike Protein Binding With ACE2","abstract":"A large population in the world has been infected by COVID-19. Understanding the mechanisms of Severe Acute Respiratory Syndrome CoronaVirus 2 (SARS-CoV-2) is important for management and treatment of the COVID-19. When it comes to the infection process, one of the most important proteins in SARS-CoV-2 is the spike (S) protein, which is able to bind to human Angiotensin-Converting Enzyme 2 (ACE2) and initializes the entry of the host cell. In this study, we implemented multi-scale computational approaches to study the electrostatic features of the interfaces of the SARS-CoV-2 S protein Receptor Binding Domain (RBD) and ACE2. The simulations and analyses were performed on high-performance computing resources in Texas Advanced Computing Center (TACC). Our study identified key residues on the SARS-CoV-2, which can be used as targets for future drug design. The results shed lights on future drug design and therapeutic targets for COVID-19.","journal":"Computing in Science & Engineering","year":2020,"id":99353,"datarank":0.515098080672772,"base_score":3.4339872044851463,"endowment":3.4339872044851463,"self_citation_contribution":0.515098080672772,"citation_network_contribution":0.0,"self_endowment_contribution":0.515098080672772,"citer_contribution":0.0,"corpus_percentile":null,"corpus_rank":null,"citation_count":30,"citer_count":0,"citers_with_citation_signal":0,"citers_with_endowment":0,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":0.9591,"is_data_producer":false,"deposit_databanks":null,"is_oa":true,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":"2020-01-01","fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":274735,"name":"Dan Du","orcid":"0000-0001-9745-8197","position":1,"is_corresponding":false},{"id":276445,"name":"Chitra Karki","orcid":null,"position":2,"is_corresponding":false},{"id":488954,"name":"Wenhan Guo","orcid":"0000-0002-6767-075X","position":3,"is_corresponding":false},{"id":411706,"name":"Alan E Lopez-Hernandez","orcid":"0009-0009-8585-1480","position":4,"is_corresponding":false},{"id":411705,"name":"Shengjie Sun","orcid":"0009-0001-2178-0654","position":5,"is_corresponding":false},{"id":412781,"name":"Brenda Y Juarez","orcid":null,"position":6,"is_corresponding":false},{"id":274736,"name":"Haotian Li","orcid":"0000-0002-6090-9342","position":7,"is_corresponding":false},{"id":231017,"name":"Jun Wang","orcid":"0000-0002-6346-2929","position":8,"is_corresponding":false},{"id":274737,"name":"Lin Li","orcid":"0000-0001-6447-2398","position":9,"is_corresponding":false},{"id":274734,"name":"Yixin Xie","orcid":"0000-0002-4436-3474","position":0,"is_corresponding":true}],"reference_count":11,"raw_metadata":{"citation_network_status":"fetched"},"created_at":"2026-07-18T22:37:35.547042Z","pmid":"33762895","pmcid":null,"fwci":null,"citation_percentile":null,"influential_citations":0,"oa_status":null,"license":null,"views":0,"total_file_size_bytes":0,"version_count":0,"fair_f":null,"fair_a":null,"fair_i":null,"fair_r":null,"fair_zscore":null,"fair_rationale":null,"fair_model":null,"fair_agent_version":null,"fair_fulltext_source":null,"fair_has_llm":null,"fair_computed_at":null,"clinical_trials":[],"software_tools":[],"db_accessions":[],"linked_datasets":[],"topics":[]}