{"id":"https://openalex.org/W4389333752","doi":"https://doi.org/10.1021/acs.jcim.3c01497","title":"Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease","display_name":"Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease","publication_year":2023,"publication_date":"2023-12-05","ids":{"openalex":"https://openalex.org/W4389333752","doi":"https://doi.org/10.1021/acs.jcim.3c01497","pmid":"https://pubmed.ncbi.nlm.nih.gov/38051605"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.3c01497","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c01497","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","datacite","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1021/acs.jcim.3c01497","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5054479673","display_name":"Simone Albani","orcid":"https://orcid.org/0000-0002-3560-4539"},"institutions":[{"id":"https://openalex.org/I171892758","display_name":"Forschungszentrum J\u00fclich","ror":"https://ror.org/02nv7yv05","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I171892758"]},{"id":"https://openalex.org/I887968799","display_name":"RWTH Aachen University","ror":"https://ror.org/04xfq0f34","country_code":"DE","type":"education","lineage":["https://openalex.org/I887968799"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Simone Albani","raw_affiliation_strings":["Faculty of Mathematics, Computer Science and Natural Sciences, RWTH Aachen, Aachen 52062, Germany","Institute for Neuroscience and Medicine (INM-9), Forschungszentrum J\u00fclich, J\u00fclich 52425, Germany"],"raw_orcid":"https://orcid.org/0000-0002-3560-4539","affiliations":[{"raw_affiliation_string":"Faculty of Mathematics, Computer Science and Natural Sciences, RWTH Aachen, Aachen 52062, Germany","institution_ids":["https://openalex.org/I887968799"]},{"raw_affiliation_string":"Institute for Neuroscience and Medicine (INM-9), Forschungszentrum J\u00fclich, J\u00fclich 52425, Germany","institution_ids":["https://openalex.org/I171892758"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5002600576","display_name":"Elisa Costanzi","orcid":"https://orcid.org/0000-0002-3231-232X"},"institutions":[{"id":"https://openalex.org/I2802561039","display_name":"Elettra-Sincrotrone Trieste S.C.p.A.","ror":"https://ror.org/01c3rrh15","country_code":"IT","type":"facility","lineage":["https://openalex.org/I2801626668","https://openalex.org/I2802561039"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Elisa Costanzi","raw_affiliation_strings":["Elettra\u2013Sincrotrone Trieste S.C.p.A., SS 14 \u2013 km 163, 5 in AREA Science Park, 34149 Basovizza, Trieste, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Elettra\u2013Sincrotrone Trieste S.C.p.A., SS 14 \u2013 km 163, 5 in AREA Science Park, 34149 Basovizza, Trieste, Italy","institution_ids":["https://openalex.org/I2802561039"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5103005633","display_name":"Gia Linh Hoang","orcid":"https://orcid.org/0000-0001-5922-2685"},"institutions":[{"id":"https://openalex.org/I4210133912","display_name":"J\u00fclich Aachen Research Alliance","ror":"https://ror.org/02r0e4r58","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I171892758","https://openalex.org/I4210133912"]},{"id":"https://openalex.org/I887968799","display_name":"RWTH Aachen University","ror":"https://ror.org/04xfq0f34","country_code":"DE","type":"education","lineage":["https://openalex.org/I887968799"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Gia Linh Hoang","raw_affiliation_strings":["JARA-Brain Institute Molecular Neuroscience and Neuroimaging, Research Center J\u00fclich GmbH, J\u00fclich 52425, Germany","RWTH Aachen University, Aachen 52056, Germany"],"raw_orcid":"https://orcid.org/0000-0001-5922-2685","affiliations":[{"raw_affiliation_string":"JARA-Brain Institute Molecular Neuroscience and Neuroimaging, Research Center J\u00fclich GmbH, J\u00fclich 52425, Germany","institution_ids":["https://openalex.org/I4210133912"]},{"raw_affiliation_string":"RWTH Aachen University, Aachen 52056, Germany","institution_ids":["https://openalex.org/I887968799"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5024010259","display_name":"Maria Kuzikov","orcid":"https://orcid.org/0000-0001-8771-1865"},"institutions":[{"id":"https://openalex.org/I164928964","display_name":"Merck KGaA, Darmstadt (Germany)","ror":"https://ror.org/04b2dty93","country_code":"DE","type":"company","lineage":["https://openalex.org/I164928964"]},{"id":"https://openalex.org/I193619901","display_name":"Constructor University","ror":"https://ror.org/02yrs2n53","country_code":"DE","type":"education","lineage":["https://openalex.org/I193619901"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Maria Kuzikov","raw_affiliation_strings":["Constructor University, School of Science, Campus Ring 1, Bremen 28759, Germany","Fraunhofer Cluster of Excellence for Immune-Mediated Diseases (CIMD), Theodor Stern Kai 7, Frankfurt 60590, Germany"],"raw_orcid":"https://orcid.org/0000-0001-8771-1865","affiliations":[{"raw_affiliation_string":"Constructor University, School of Science, Campus Ring 1, Bremen 28759, Germany","institution_ids":["https://openalex.org/I193619901"]},{"raw_affiliation_string":"Fraunhofer Cluster of Excellence for Immune-Mediated Diseases (CIMD), Theodor Stern Kai 7, Frankfurt 60590, Germany","institution_ids":["https://openalex.org/I164928964"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083596542","display_name":"Marcus Frings","orcid":"https://orcid.org/0000-0002-6228-1229"},"institutions":[{"id":"https://openalex.org/I887968799","display_name":"RWTH Aachen University","ror":"https://ror.org/04xfq0f34","country_code":"DE","type":"education","lineage":["https://openalex.org/I887968799"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Marcus Frings","raw_affiliation_strings":["Institute of Organic Chemistry, RWTH Aachen University, Landoltweg 1, Aachen 52074, Germany"],"raw_orcid":"https://orcid.org/0000-0002-6228-1229","affiliations":[{"raw_affiliation_string":"Institute of Organic Chemistry, RWTH Aachen University, Landoltweg 1, Aachen 52074, Germany","institution_ids":["https://openalex.org/I887968799"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5071371891","display_name":"Narjes Ansari","orcid":"https://orcid.org/0000-0003-2017-8431"},"institutions":[{"id":"https://openalex.org/I30771326","display_name":"Italian Institute of Technology","ror":"https://ror.org/042t93s57","country_code":"IT","type":"facility","lineage":["https://openalex.org/I30771326"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Narjes Ansari","raw_affiliation_strings":["Atomistic Simulations, Italian Institute of Technology, Via Enrico Melen, 83, 16152 Genova, Italy"],"raw_orcid":"https://orcid.org/0000-0003-2017-8431","affiliations":[{"raw_affiliation_string":"Atomistic Simulations, Italian Institute of Technology, Via Enrico Melen, 83, 16152 Genova, Italy","institution_ids":["https://openalex.org/I30771326"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5086358403","display_name":"Nicola Demitri","orcid":"https://orcid.org/0000-0003-0288-3233"},"institutions":[{"id":"https://openalex.org/I2802561039","display_name":"Elettra-Sincrotrone Trieste S.C.p.A.","ror":"https://ror.org/01c3rrh15","country_code":"IT","type":"facility","lineage":["https://openalex.org/I2801626668","https://openalex.org/I2802561039"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Nicola Demitri","raw_affiliation_strings":["Elettra\u2013Sincrotrone Trieste S.C.p.A., SS 14 \u2013 km 163, 5 in AREA Science Park, 34149 Basovizza, Trieste, Italy"],"raw_orcid":"https://orcid.org/0000-0003-0288-3233","affiliations":[{"raw_affiliation_string":"Elettra\u2013Sincrotrone Trieste S.C.p.A., SS 14 \u2013 km 163, 5 in AREA Science Park, 34149 Basovizza, Trieste, Italy","institution_ids":["https://openalex.org/I2802561039"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5057327957","display_name":"Toan T. Nguyen","orcid":"https://orcid.org/0000-0002-6331-2453"},"institutions":[{"id":"https://openalex.org/I177233841","display_name":"Vietnam National University, Hanoi","ror":"https://ror.org/02jmfj006","country_code":"VN","type":"education","lineage":["https://openalex.org/I177233841"]}],"countries":["VN"],"is_corresponding":false,"raw_author_name":"Toan T. Nguyen","raw_affiliation_strings":["Key Laboratory for Multiscale Simulation of Complex Systems, and Department of Theoretical Physics, Faculty of Physics, University of Science, Vietnam National University \u2013 Hanoi, 334 Nguyen Trai Street, Thanh Xuan, Hanoi 11400, Vietnam"],"raw_orcid":"https://orcid.org/0000-0002-6331-2453","affiliations":[{"raw_affiliation_string":"Key Laboratory for Multiscale Simulation of Complex Systems, and Department of Theoretical Physics, Faculty of Physics, University of Science, Vietnam National University \u2013 Hanoi, 334 Nguyen Trai Street, Thanh Xuan, Hanoi 11400, Vietnam","institution_ids":["https://openalex.org/I177233841"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083673312","display_name":"Valerio Rizzi","orcid":"https://orcid.org/0000-0001-5126-8996"},"institutions":[{"id":"https://openalex.org/I114457229","display_name":"University of Geneva","ror":"https://ror.org/01swzsf04","country_code":"CH","type":"education","lineage":["https://openalex.org/I114457229"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Valerio Rizzi","raw_affiliation_strings":["School of Pharmaceutical Sciences, University of Geneva, Rue Michel Servet 1, 1206 Gen\u00e8ve, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmaceutical Sciences, University of Geneva, Rue Michel Servet 1, 1206 Gen\u00e8ve, Switzerland","institution_ids":["https://openalex.org/I114457229"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5033794504","display_name":"J\u00f6rg B. Schulz","orcid":"https://orcid.org/0000-0002-8903-0593"},"institutions":[{"id":"https://openalex.org/I4210133912","display_name":"J\u00fclich Aachen Research Alliance","ror":"https://ror.org/02r0e4r58","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I171892758","https://openalex.org/I4210133912"]},{"id":"https://openalex.org/I887968799","display_name":"RWTH Aachen University","ror":"https://ror.org/04xfq0f34","country_code":"DE","type":"education","lineage":["https://openalex.org/I887968799"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"J\u00f6rg B. Schulz","raw_affiliation_strings":["Department of Neurology, Medical Faculty, RWTH Aachen University, Aachen 52074, Germany","JARA-Brain Institute Molecular Neuroscience and Neuroimaging, Research Center J\u00fclich GmbH, J\u00fclich 52425, Germany","RWTH Aachen University, Aachen 52056, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Neurology, Medical Faculty, RWTH Aachen University, Aachen 52074, Germany","institution_ids":["https://openalex.org/I887968799"]},{"raw_affiliation_string":"JARA-Brain Institute Molecular Neuroscience and Neuroimaging, Research Center J\u00fclich GmbH, J\u00fclich 52425, Germany","institution_ids":["https://openalex.org/I4210133912"]},{"raw_affiliation_string":"RWTH Aachen University, Aachen 52056, Germany","institution_ids":["https://openalex.org/I887968799"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5007308411","display_name":"Carsten Bolm","orcid":"https://orcid.org/0000-0001-9415-9917"},"institutions":[{"id":"https://openalex.org/I887968799","display_name":"RWTH Aachen University","ror":"https://ror.org/04xfq0f34","country_code":"DE","type":"education","lineage":["https://openalex.org/I887968799"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Carsten Bolm","raw_affiliation_strings":["Institute of Organic Chemistry, RWTH Aachen University, Landoltweg 1, Aachen 52074, Germany"],"raw_orcid":"https://orcid.org/0000-0001-9415-9917","affiliations":[{"raw_affiliation_string":"Institute of Organic Chemistry, RWTH Aachen University, Landoltweg 1, Aachen 52074, Germany","institution_ids":["https://openalex.org/I887968799"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028120868","display_name":"Andrea Zaliani","orcid":"https://orcid.org/0000-0002-1740-8390"},"institutions":[{"id":"https://openalex.org/I164928964","display_name":"Merck KGaA, Darmstadt (Germany)","ror":"https://ror.org/04b2dty93","country_code":"DE","type":"company","lineage":["https://openalex.org/I164928964"]},{"id":"https://openalex.org/I4210107844","display_name":"Fraunhofer Institute for Translational Medicine and Pharmacology","ror":"https://ror.org/01s1h3j07","country_code":"DE","type":"facility","lineage":["https://openalex.org/I4210107844","https://openalex.org/I4923324"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Andrea Zaliani","raw_affiliation_strings":["Fraunhofer Cluster of Excellence for Immune-Mediated Diseases (CIMD), Theodor Stern Kai 7, Frankfurt 60590, Germany","Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP), Schnackenburgallee 114, Hamburg 22525, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Fraunhofer Cluster of Excellence for Immune-Mediated Diseases (CIMD), Theodor Stern Kai 7, Frankfurt 60590, Germany","institution_ids":["https://openalex.org/I164928964"]},{"raw_affiliation_string":"Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP), Schnackenburgallee 114, Hamburg 22525, Germany","institution_ids":["https://openalex.org/I4210107844"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043471682","display_name":"Paolo Carloni","orcid":"https://orcid.org/0000-0002-9010-0149"},"institutions":[{"id":"https://openalex.org/I171892758","display_name":"Forschungszentrum J\u00fclich","ror":"https://ror.org/02nv7yv05","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I171892758"]},{"id":"https://openalex.org/I177233841","display_name":"Vietnam National University, Hanoi","ror":"https://ror.org/02jmfj006","country_code":"VN","type":"education","lineage":["https://openalex.org/I177233841"]},{"id":"https://openalex.org/I4210133912","display_name":"J\u00fclich Aachen Research Alliance","ror":"https://ror.org/02r0e4r58","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I171892758","https://openalex.org/I4210133912"]},{"id":"https://openalex.org/I887968799","display_name":"RWTH Aachen University","ror":"https://ror.org/04xfq0f34","country_code":"DE","type":"education","lineage":["https://openalex.org/I887968799"]}],"countries":["DE","VN"],"is_corresponding":true,"raw_author_name":"Paolo Carloni","raw_affiliation_strings":["Institute for Neuroscience and Medicine (INM-9), Forschungszentrum J\u00fclich, J\u00fclich 52425, Germany","JARA-Brain Institute Molecular Neuroscience and Neuroimaging, Research Center J\u00fclich GmbH, J\u00fclich 52425, Germany","Key Laboratory for Multiscale Simulation of Complex Systems, and Department of Theoretical Physics, Faculty of Physics, University of Science, Vietnam National University \u2013 Hanoi, 334 Nguyen Trai Street, Thanh Xuan, Hanoi 11400, Vietnam","RWTH Aachen University, Aachen 52056, Germany"],"raw_orcid":"https://orcid.org/0000-0002-9010-0149","affiliations":[{"raw_affiliation_string":"Institute for Neuroscience and Medicine (INM-9), Forschungszentrum J\u00fclich, J\u00fclich 52425, Germany","institution_ids":["https://openalex.org/I171892758"]},{"raw_affiliation_string":"JARA-Brain Institute Molecular Neuroscience and Neuroimaging, Research Center J\u00fclich GmbH, J\u00fclich 52425, Germany","institution_ids":["https://openalex.org/I4210133912"]},{"raw_affiliation_string":"Key Laboratory for Multiscale Simulation of Complex Systems, and Department of Theoretical Physics, Faculty of Physics, University of Science, Vietnam National University \u2013 Hanoi, 334 Nguyen Trai Street, Thanh Xuan, Hanoi 11400, Vietnam","institution_ids":["https://openalex.org/I177233841"]},{"raw_affiliation_string":"RWTH Aachen University, Aachen 52056, Germany","institution_ids":["https://openalex.org/I887968799"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5006861173","display_name":"Paola Storici","orcid":"https://orcid.org/0000-0002-2590-3332"},"institutions":[{"id":"https://openalex.org/I2802561039","display_name":"Elettra-Sincrotrone Trieste S.C.p.A.","ror":"https://ror.org/01c3rrh15","country_code":"IT","type":"facility","lineage":["https://openalex.org/I2801626668","https://openalex.org/I2802561039"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"Paola Storici","raw_affiliation_strings":["Elettra\u2013Sincrotrone Trieste S.C.p.A., SS 14 \u2013 km 163, 5 in AREA Science Park, 34149 Basovizza, Trieste, Italy"],"raw_orcid":"https://orcid.org/0000-0002-2590-3332","affiliations":[{"raw_affiliation_string":"Elettra\u2013Sincrotrone Trieste S.C.p.A., SS 14 \u2013 km 163, 5 in AREA Science Park, 34149 Basovizza, Trieste, Italy","institution_ids":["https://openalex.org/I2802561039"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5026564872","display_name":"Giulia Rossetti","orcid":"https://orcid.org/0000-0002-2032-4630"},"institutions":[{"id":"https://openalex.org/I171892758","display_name":"Forschungszentrum J\u00fclich","ror":"https://ror.org/02nv7yv05","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I171892758"]},{"id":"https://openalex.org/I4210133912","display_name":"J\u00fclich Aachen Research Alliance","ror":"https://ror.org/02r0e4r58","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I171892758","https://openalex.org/I4210133912"]},{"id":"https://openalex.org/I887968799","display_name":"RWTH Aachen University","ror":"https://ror.org/04xfq0f34","country_code":"DE","type":"education","lineage":["https://openalex.org/I887968799"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Giulia Rossetti","raw_affiliation_strings":["Department of Neurology, Medical Faculty, RWTH Aachen University, Aachen 52074, Germany","Institute for Neuroscience and Medicine (INM-9), Forschungszentrum J\u00fclich, J\u00fclich 52425, Germany","JARA-Brain Institute Molecular Neuroscience and Neuroimaging, Research Center J\u00fclich GmbH, J\u00fclich 52425, Germany","J\u00fclich Supercomputing Center (JSC), Forschungszentrum J\u00fclich, J\u00fclich 52425, Germany","RWTH Aachen University, Aachen 52056, Germany"],"raw_orcid":"https://orcid.org/0000-0002-2032-4630","affiliations":[{"raw_affiliation_string":"Department of Neurology, Medical Faculty, RWTH Aachen University, Aachen 52074, Germany","institution_ids":["https://openalex.org/I887968799"]},{"raw_affiliation_string":"Institute for Neuroscience and Medicine (INM-9), Forschungszentrum J\u00fclich, J\u00fclich 52425, Germany","institution_ids":["https://openalex.org/I171892758"]},{"raw_affiliation_string":"JARA-Brain Institute Molecular Neuroscience and Neuroimaging, Research Center J\u00fclich GmbH, J\u00fclich 52425, Germany","institution_ids":["https://openalex.org/I4210133912"]},{"raw_affiliation_string":"J\u00fclich Supercomputing Center (JSC), Forschungszentrum J\u00fclich, J\u00fclich 52425, Germany","institution_ids":["https://openalex.org/I171892758"]},{"raw_affiliation_string":"RWTH Aachen University, Aachen 52056, Germany","institution_ids":["https://openalex.org/I887968799"]}]}],"institutions":[],"countries_distinct_count":4,"institutions_distinct_count":15,"corresponding_author_ids":["https://openalex.org/A5006861173","https://openalex.org/A5026564872","https://openalex.org/A5043471682"],"corresponding_institution_ids":["https://openalex.org/I171892758","https://openalex.org/I177233841","https://openalex.org/I2802561039","https://openalex.org/I4210133912","https://openalex.org/I887968799"],"apc_list":null,"apc_paid":null,"fwci":1.844,"has_fulltext":false,"cited_by_count":13,"citation_normalized_percentile":{"value":0.85860149,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"64","issue":"3","first_page":"892","last_page":"904"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9987000226974487,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9987000226974487,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11162","display_name":"Enzyme Structure and Function","score":0.996999979019165,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10118","display_name":"SARS-CoV-2 and COVID-19 Research","score":0.9962999820709229,"subfield":{"id":"https://openalex.org/subfields/2725","display_name":"Infectious Diseases"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/cooperativity","display_name":"Cooperativity","score":0.8913912177085876},{"id":"https://openalex.org/keywords/dimer","display_name":"Dimer","score":0.7417017817497253},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6479631066322327},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.6087255477905273},{"id":"https://openalex.org/keywords/protease","display_name":"Protease","score":0.600412130355835},{"id":"https://openalex.org/keywords/cooperative-binding","display_name":"Cooperative binding","score":0.49103236198425293},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.41865259408950806},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.3965792655944824},{"id":"https://openalex.org/keywords/biophysics","display_name":"Biophysics","score":0.3897622227668762},{"id":"https://openalex.org/keywords/binding-site","display_name":"Binding site","score":0.3370068371295929},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.31964629888534546},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.1709021031856537},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.1641751527786255}],"concepts":[{"id":"https://openalex.org/C166014724","wikidata":"https://www.wikidata.org/wiki/Q337217","display_name":"Cooperativity","level":2,"score":0.8913912177085876},{"id":"https://openalex.org/C2779546866","wikidata":"https://www.wikidata.org/wiki/Q531306","display_name":"Dimer","level":2,"score":0.7417017817497253},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6479631066322327},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.6087255477905273},{"id":"https://openalex.org/C2776714187","wikidata":"https://www.wikidata.org/wiki/Q212410","display_name":"Protease","level":3,"score":0.600412130355835},{"id":"https://openalex.org/C187250156","wikidata":"https://www.wikidata.org/wiki/Q2902610","display_name":"Cooperative binding","level":3,"score":0.49103236198425293},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.41865259408950806},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.3965792655944824},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.3897622227668762},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.3370068371295929},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.31964629888534546},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.1709021031856537},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.1641751527786255},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000086782","descriptor_name":"Coronavirus 3C Proteases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000086782","descriptor_name":"Coronavirus 3C Proteases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000086782","descriptor_name":"Coronavirus 3C Proteases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000086782","descriptor_name":"Coronavirus 3C Proteases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000086782","descriptor_name":"Coronavirus 3C Proteases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000086782","descriptor_name":"Coronavirus 3C Proteases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":5,"locations":[{"id":"doi:10.1021/acs.jcim.3c01497","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c01497","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:38051605","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38051605","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:10865365","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/10865365","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC10865365/pdf/ci3c01497.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"},{"id":"pmh:oai:publica.fraunhofer.de:publica/471959","is_oa":true,"landing_page_url":"https://publica.fraunhofer.de/handle/publica/471959","pdf_url":null,"source":{"id":"https://openalex.org/S4306400318","display_name":"Fraunhofer-Publica (Fraunhofer-Gesellschaft)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4923324","host_organization_name":"Fraunhofer-Gesellschaft","host_organization_lineage":["https://openalex.org/I4923324"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"journal article"},{"id":"doi:10.18154/rwth-conv-252050","is_oa":true,"landing_page_url":"https://doi.org/10.18154/rwth-conv-252050","pdf_url":null,"source":{"id":"https://openalex.org/S4306401033","display_name":"RWTH Publications (RWTH Aachen)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I887968799","host_organization_name":"RWTH Aachen University","host_organization_lineage":["https://openalex.org/I887968799"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"article-journal"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.3c01497","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c01497","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G4194760101","display_name":null,"funder_award_id":"QG.20.82","funder_id":"https://openalex.org/F4320333835","funder_display_name":"\u0110\u1ea1i h\u1ecdc Qu\u1ed1c gia H\u00e0 N\u1ed9i"}],"funders":[{"id":"https://openalex.org/F4320325698","display_name":"Helmholtz Association","ror":null},{"id":"https://openalex.org/F4320333835","display_name":"\u0110\u1ea1i h\u1ecdc Qu\u1ed1c gia H\u00e0 N\u1ed9i","ror":"https://ror.org/02jmfj006"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":71,"referenced_works":["https://openalex.org/W1031578623","https://openalex.org/W1913515854","https://openalex.org/W1987148308","https://openalex.org/W1991208799","https://openalex.org/W1998093640","https://openalex.org/W2002774278","https://openalex.org/W2005392755","https://openalex.org/W2008955075","https://openalex.org/W2021440731","https://openalex.org/W2023933123","https://openalex.org/W2031168104","https://openalex.org/W2041603328","https://openalex.org/W2045683699","https://openalex.org/W2046107231","https://openalex.org/W2046913171","https://openalex.org/W2064971479","https://openalex.org/W2076502861","https://openalex.org/W2076963809","https://openalex.org/W2080100127","https://openalex.org/W2090983338","https://openalex.org/W2093439119","https://openalex.org/W2095037811","https://openalex.org/W2097646133","https://openalex.org/W2107208446","https://openalex.org/W2108921801","https://openalex.org/W2110808180","https://openalex.org/W2124026197","https://openalex.org/W2128674962","https://openalex.org/W2130479394","https://openalex.org/W2134971931","https://openalex.org/W2144081223","https://openalex.org/W2147988069","https://openalex.org/W2148385534","https://openalex.org/W2154382529","https://openalex.org/W2163341755","https://openalex.org/W2164526213","https://openalex.org/W2164745846","https://openalex.org/W2168240189","https://openalex.org/W2197681912","https://openalex.org/W2380368735","https://openalex.org/W2404280981","https://openalex.org/W2413568519","https://openalex.org/W2507688955","https://openalex.org/W2576153484","https://openalex.org/W2783607048","https://openalex.org/W2888509159","https://openalex.org/W2973457155","https://openalex.org/W2999520756","https://openalex.org/W3011701533","https://openalex.org/W3016519832","https://openalex.org/W3021411957","https://openalex.org/W3025838913","https://openalex.org/W3034016732","https://openalex.org/W3080596815","https://openalex.org/W3101481283","https://openalex.org/W3107892561","https://openalex.org/W3134120587","https://openalex.org/W3137642652","https://openalex.org/W3156271550","https://openalex.org/W3158358829","https://openalex.org/W3176574181","https://openalex.org/W3195513476","https://openalex.org/W3210621584","https://openalex.org/W4210309881","https://openalex.org/W4210521569","https://openalex.org/W4210586598","https://openalex.org/W4214678806","https://openalex.org/W4248872320","https://openalex.org/W4309896329","https://openalex.org/W4366242047","https://openalex.org/W6912621387"],"related_works":["https://openalex.org/W1997135566","https://openalex.org/W2067253151","https://openalex.org/W1004292963","https://openalex.org/W1986169335","https://openalex.org/W2078068721","https://openalex.org/W1978883012","https://openalex.org/W4205106225","https://openalex.org/W2092615839","https://openalex.org/W1533754708","https://openalex.org/W3174779094"],"abstract_inverted_index":{"Many":[0],"homodimeric":[1],"enzymes":[2],"tune":[3],"their":[4],"functions":[5],"by":[6,27,39,104],"exploiting":[7],"either":[8],"negative":[9,112],"or":[10],"positive":[11],"cooperativity":[12,113],"between":[13],"subunits.":[14],"In":[15],"the":[16,22,32,46,63,70,115,119,149],"SARS-CoV-2":[17],"Main":[18],"protease":[19],"(Mpro)":[20],"homodimer,":[21],"latter":[23,47],"has":[24],"been":[25],"suggested":[26,103],"symmetry":[28],"in":[29,54,100],"most":[30],"of":[31,65,69,76,118,131],"500":[33],"reported":[34],"protease/ligand":[35],"complex":[36,55],"structures":[37],"solved":[38],"macromolecular":[40],"crystallography":[41],"(MX).":[42],"Here":[43],"we":[44],"apply":[45],"to":[48,87,125,137,142],"both":[49,66],"covalent":[50],"and":[51,139,152],"noncovalent":[52],"ligands":[53],"with":[56,114,127],"Mpro.":[57],"Strikingly,":[58],"our":[59],"experiments":[60],"show":[61],"that":[62],"occupation":[64,89],"active":[67],"sites":[68],"dimer":[71],"originates":[72],"from":[73],"an":[74],"excess":[75],"ligands.":[77],"Indeed,":[78],"cocrystals":[79],"obtained":[80],"using":[81],"a":[82,96,128],"1:1":[83],"ligand/protomer":[84],"stoichiometry":[85],"lead":[86],"single":[88],"only.":[90],"The":[91],"empty":[92],"binding":[93],"site":[94],"exhibits":[95],"catalytically":[97],"inactive":[98],"geometry":[99],"solution,":[101],"as":[102],"molecular":[105],"dynamics":[106],"simulations.":[107],"Thus,":[108],"Mpro":[109],"operates":[110],"through":[111],"asymmetric":[116],"activity":[117],"catalytic":[120],"sites.":[121],"This":[122],"allows":[123],"it":[124,135],"function":[126],"wide":[129],"range":[130],"substrate":[132],"concentrations,":[133],"making":[134],"resistant":[136],"saturation":[138],"potentially":[140],"difficult":[141],"shut":[143],"down,":[144],"all":[145],"properties":[146],"advantageous":[147],"for":[148],"virus'":[150],"adaptability":[151],"resistance.":[153]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":7},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":1}],"updated_date":"2026-06-15T08:34:33.830935","created_date":"2023-12-06T00:00:00"}