{"id":"https://openalex.org/W3034880338","doi":"https://doi.org/10.1021/acs.jcim.0c00283","title":"Fragment Molecular Orbital Based Interaction Analyses on COVID-19 Main Protease \u2212 Inhibitor N3 Complex (PDB ID: 6LU7)","display_name":"Fragment Molecular Orbital Based Interaction Analyses on COVID-19 Main Protease \u2212 Inhibitor N3 Complex (PDB ID: 6LU7)","publication_year":2020,"publication_date":"2020-06-15","ids":{"openalex":"https://openalex.org/W3034880338","doi":"https://doi.org/10.1021/acs.jcim.0c00283","mag":"3034880338","pmid":"https://pubmed.ncbi.nlm.nih.gov/32539372"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.0c00283","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c00283","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.0c00283","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":null,"license_id":null,"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","pubmed"],"open_access":{"is_oa":true,"oa_status":"bronze","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.0c00283","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5084442835","display_name":"Ryo Hatada","orcid":null},"institutions":[{"id":"https://openalex.org/I133557312","display_name":"Rikkyo University","ror":"https://ror.org/00x194q47","country_code":"JP","type":"education","lineage":["https://openalex.org/I133557312"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Ryo Hatada","raw_affiliation_strings":["Department of Chemistry and Research Center for Smart Molecules, Faculty of Science, Rikkyo University, 3-34-1 Nishi-ikebukuro, Toshima-ku, Tokyo 171-8501, Japan"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Research Center for Smart Molecules, Faculty of Science, Rikkyo University, 3-34-1 Nishi-ikebukuro, Toshima-ku, Tokyo 171-8501, Japan","institution_ids":["https://openalex.org/I133557312"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5047465190","display_name":"Koji Okuwaki","orcid":"https://orcid.org/0000-0002-4510-5717"},"institutions":[{"id":"https://openalex.org/I133557312","display_name":"Rikkyo University","ror":"https://ror.org/00x194q47","country_code":"JP","type":"education","lineage":["https://openalex.org/I133557312"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Koji Okuwaki","raw_affiliation_strings":["Department of Chemistry and Research Center for Smart Molecules, Faculty of Science, Rikkyo University, 3-34-1 Nishi-ikebukuro, Toshima-ku, Tokyo 171-8501, Japan"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Research Center for Smart Molecules, Faculty of Science, Rikkyo University, 3-34-1 Nishi-ikebukuro, Toshima-ku, Tokyo 171-8501, Japan","institution_ids":["https://openalex.org/I133557312"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5029718850","display_name":"Yuji Mochizuki","orcid":"https://orcid.org/0000-0002-7310-5183"},"institutions":[{"id":"https://openalex.org/I133557312","display_name":"Rikkyo University","ror":"https://ror.org/00x194q47","country_code":"JP","type":"education","lineage":["https://openalex.org/I133557312"]},{"id":"https://openalex.org/I74801974","display_name":"The University of Tokyo","ror":"https://ror.org/057zh3y96","country_code":"JP","type":"education","lineage":["https://openalex.org/I74801974"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Yuji Mochizuki","raw_affiliation_strings":["Department of Chemistry and Research Center for Smart Molecules, Faculty of Science, Rikkyo University, 3-34-1 Nishi-ikebukuro, Toshima-ku, Tokyo 171-8501, Japan","Institute of Industrial Science, The University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Research Center for Smart Molecules, Faculty of Science, Rikkyo University, 3-34-1 Nishi-ikebukuro, Toshima-ku, Tokyo 171-8501, Japan","institution_ids":["https://openalex.org/I133557312"]},{"raw_affiliation_string":"Institute of Industrial Science, The University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan","institution_ids":["https://openalex.org/I74801974"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5064739119","display_name":"Yuma Handa","orcid":"https://orcid.org/0000-0001-8660-8487"},"institutions":[{"id":"https://openalex.org/I36296616","display_name":"Hoshi University","ror":"https://ror.org/01mrvbd33","country_code":"JP","type":"education","lineage":["https://openalex.org/I36296616"]},{"id":"https://openalex.org/I74894318","display_name":"Ebara (Japan)","ror":"https://ror.org/02yemx219","country_code":"JP","type":"company","lineage":["https://openalex.org/I74894318"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Yuma Handa","raw_affiliation_strings":["School of Pharmacy and Pharmaceutical Sciences, Hoshi University, 2-4-41 Ebara, Shinagawa-Ku, Tokyo 142-8501, Japan"],"affiliations":[{"raw_affiliation_string":"School of Pharmacy and Pharmaceutical Sciences, Hoshi University, 2-4-41 Ebara, Shinagawa-Ku, Tokyo 142-8501, Japan","institution_ids":["https://openalex.org/I36296616","https://openalex.org/I74894318"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079773397","display_name":"Kaori Fukuzawa","orcid":"https://orcid.org/0000-0001-5357-8250"},"institutions":[{"id":"https://openalex.org/I74801974","display_name":"The University of Tokyo","ror":"https://ror.org/057zh3y96","country_code":"JP","type":"education","lineage":["https://openalex.org/I74801974"]},{"id":"https://openalex.org/I74894318","display_name":"Ebara (Japan)","ror":"https://ror.org/02yemx219","country_code":"JP","type":"company","lineage":["https://openalex.org/I74894318"]},{"id":"https://openalex.org/I36296616","display_name":"Hoshi University","ror":"https://ror.org/01mrvbd33","country_code":"JP","type":"education","lineage":["https://openalex.org/I36296616"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Kaori Fukuzawa","raw_affiliation_strings":["Institute of Industrial Science, The University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan","School of Pharmacy and Pharmaceutical Sciences, Hoshi University, 2-4-41 Ebara, Shinagawa-Ku, Tokyo 142-8501, Japan"],"affiliations":[{"raw_affiliation_string":"Institute of Industrial Science, The University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan","institution_ids":["https://openalex.org/I74801974"]},{"raw_affiliation_string":"School of Pharmacy and Pharmaceutical Sciences, Hoshi University, 2-4-41 Ebara, Shinagawa-Ku, Tokyo 142-8501, Japan","institution_ids":["https://openalex.org/I36296616","https://openalex.org/I74894318"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5030346931","display_name":"Yuto Komeiji","orcid":"https://orcid.org/0000-0002-9708-6175"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Yuto Komeiji","raw_affiliation_strings":["Health and Medical Research Institute, AIST, Tsukuba Central 6, Tsukuba, Ibaraki 305-8566, Japan"],"affiliations":[{"raw_affiliation_string":"Health and Medical Research Institute, AIST, Tsukuba Central 6, Tsukuba, Ibaraki 305-8566, Japan","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084712590","display_name":"Yoshio Okiyama","orcid":"https://orcid.org/0000-0002-6775-8604"},"institutions":[{"id":"https://openalex.org/I4210151964","display_name":"National Institute of Health Sciences","ror":"https://ror.org/04s629c33","country_code":"JP","type":"facility","lineage":["https://openalex.org/I1333985979","https://openalex.org/I4210151964"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Yoshio Okiyama","raw_affiliation_strings":["Division of Medicinal Safety Science, National Institute of Health Sciences, 3-25-26 Tonomachi, Kawasaki-ku, Kawasaki, Kanagawa 201-9501, Japan"],"affiliations":[{"raw_affiliation_string":"Division of Medicinal Safety Science, National Institute of Health Sciences, 3-25-26 Tonomachi, Kawasaki-ku, Kawasaki, Kanagawa 201-9501, Japan","institution_ids":["https://openalex.org/I4210151964"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5083546395","display_name":"Shigenori Tanaka","orcid":"https://orcid.org/0000-0002-6659-2788"},"institutions":[{"id":"https://openalex.org/I65837984","display_name":"Kobe University","ror":"https://ror.org/03tgsfw79","country_code":"JP","type":"education","lineage":["https://openalex.org/I65837984"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Shigenori Tanaka","raw_affiliation_strings":["Graduate School of System Informatics, Department of Computational Science, Kobe University, 1-1 Rokkodai, Nada-ku, Kobe 657-8501, Japan"],"affiliations":[{"raw_affiliation_string":"Graduate School of System Informatics, Department of Computational Science, Kobe University, 1-1 Rokkodai, Nada-ku, Kobe 657-8501, Japan","institution_ids":["https://openalex.org/I65837984"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5029718850"],"corresponding_institution_ids":["https://openalex.org/I133557312","https://openalex.org/I74801974"],"apc_list":null,"apc_paid":null,"fwci":13.3682,"has_fulltext":false,"cited_by_count":120,"citation_normalized_percentile":{"value":0.99033866,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"60","issue":"7","first_page":"3593","last_page":"3602"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9993000030517578,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9993000030517578,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12576","display_name":"vaccines and immunoinformatics approaches","score":0.9912999868392944,"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/T10118","display_name":"SARS-CoV-2 and COVID-19 Research","score":0.9905999898910522,"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/protein-data-bank","display_name":"Protein Data Bank (RCSB PDB)","score":0.7957453727722168},{"id":"https://openalex.org/keywords/fragment-molecular-orbital","display_name":"Fragment molecular orbital","score":0.7267169952392578},{"id":"https://openalex.org/keywords/protease","display_name":"Protease","score":0.6286787986755371},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5781911611557007},{"id":"https://openalex.org/keywords/hydrogen-bond","display_name":"Hydrogen bond","score":0.5333594679832458},{"id":"https://openalex.org/keywords/protease-inhibitor","display_name":"Protease inhibitor (pharmacology)","score":0.48633700609207153},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.4402013421058655},{"id":"https://openalex.org/keywords/coronavirus-disease-2019","display_name":"Coronavirus disease 2019 (COVID-19)","score":0.42827099561691284},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.4257889688014984},{"id":"https://openalex.org/keywords/molecular-orbital","display_name":"Molecular orbital","score":0.3084202706813812},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.2633703052997589},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.2204456627368927},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.16861656308174133},{"id":"https://openalex.org/keywords/virology","display_name":"Virology","score":0.1580204963684082},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.09098890423774719},{"id":"https://openalex.org/keywords/virus","display_name":"Virus","score":0.07074728608131409}],"concepts":[{"id":"https://openalex.org/C65556437","wikidata":"https://www.wikidata.org/wiki/Q766195","display_name":"Protein Data Bank (RCSB PDB)","level":2,"score":0.7957453727722168},{"id":"https://openalex.org/C105302883","wikidata":"https://www.wikidata.org/wiki/Q5477685","display_name":"Fragment molecular orbital","level":4,"score":0.7267169952392578},{"id":"https://openalex.org/C2776714187","wikidata":"https://www.wikidata.org/wiki/Q212410","display_name":"Protease","level":3,"score":0.6286787986755371},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5781911611557007},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.5333594679832458},{"id":"https://openalex.org/C2781143361","wikidata":"https://www.wikidata.org/wiki/Q55761529","display_name":"Protease inhibitor (pharmacology)","level":5,"score":0.48633700609207153},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.4402013421058655},{"id":"https://openalex.org/C3008058167","wikidata":"https://www.wikidata.org/wiki/Q84263196","display_name":"Coronavirus disease 2019 (COVID-19)","level":4,"score":0.42827099561691284},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4257889688014984},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.3084202706813812},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.2633703052997589},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2204456627368927},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.16861656308174133},{"id":"https://openalex.org/C159047783","wikidata":"https://www.wikidata.org/wiki/Q7215","display_name":"Virology","level":1,"score":0.1580204963684082},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.09098890423774719},{"id":"https://openalex.org/C2522874641","wikidata":"https://www.wikidata.org/wiki/Q808","display_name":"Virus","level":2,"score":0.07074728608131409},{"id":"https://openalex.org/C2993143319","wikidata":"https://www.wikidata.org/wiki/Q583050","display_name":"Antiretroviral therapy","level":4,"score":0.0},{"id":"https://openalex.org/C142724271","wikidata":"https://www.wikidata.org/wiki/Q7208","display_name":"Pathology","level":1,"score":0.0},{"id":"https://openalex.org/C524204448","wikidata":"https://www.wikidata.org/wiki/Q788926","display_name":"Infectious disease (medical specialty)","level":3,"score":0.0},{"id":"https://openalex.org/C2779134260","wikidata":"https://www.wikidata.org/wiki/Q12136","display_name":"Disease","level":2,"score":0.0},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C142462285","wikidata":"https://www.wikidata.org/wiki/Q2528140","display_name":"Viral load","level":3,"score":0.0}],"mesh":[{"descriptor_ui":"D000073640","descriptor_name":"Betacoronavirus","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D000073640","descriptor_name":"Betacoronavirus","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D000073640","descriptor_name":"Betacoronavirus","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000086782","descriptor_name":"Coronavirus 3C Proteases","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000086782","descriptor_name":"Coronavirus 3C Proteases","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000086782","descriptor_name":"Coronavirus 3C Proteases","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003546","descriptor_name":"Cysteine Endopeptidases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D003546","descriptor_name":"Cysteine Endopeptidases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D003546","descriptor_name":"Cysteine Endopeptidases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D003546","descriptor_name":"Cysteine Endopeptidases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D003546","descriptor_name":"Cysteine Endopeptidases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D003546","descriptor_name":"Cysteine Endopeptidases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017361","descriptor_name":"Viral Nonstructural Proteins","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D017361","descriptor_name":"Viral Nonstructural Proteins","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D017361","descriptor_name":"Viral Nonstructural Proteins","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D017361","descriptor_name":"Viral Nonstructural Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D017361","descriptor_name":"Viral Nonstructural Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D017361","descriptor_name":"Viral Nonstructural Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D017361","descriptor_name":"Viral Nonstructural Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D017361","descriptor_name":"Viral Nonstructural Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D017361","descriptor_name":"Viral Nonstructural Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.0c00283","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c00283","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.0c00283","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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:32539372","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/32539372","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}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.0c00283","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c00283","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.0c00283","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":null,"license_id":null,"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/G1676837643","display_name":null,"funder_award_id":"JP19K12010","funder_id":"https://openalex.org/F4320334764","funder_display_name":"Japan Society for the Promotion of Science"},{"id":"https://openalex.org/G4362127807","display_name":null,"funder_award_id":"JP19am0101113","funder_id":"https://openalex.org/F4320311405","funder_display_name":"Japan Agency for Medical Research and Development"}],"funders":[{"id":"https://openalex.org/F4320311405","display_name":"Japan Agency for Medical Research and Development","ror":"https://ror.org/004rtk039"},{"id":"https://openalex.org/F4320320912","display_name":"Ministry of Education, Culture, Sports, Science and Technology","ror":"https://ror.org/048rj2z13"},{"id":"https://openalex.org/F4320324170","display_name":"Rikkyo University","ror":"https://ror.org/00x194q47"},{"id":"https://openalex.org/F4320334764","display_name":"Japan Society for the Promotion of Science","ror":"https://ror.org/00hhkn466"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3034880338.pdf","grobid_xml":"https://content.openalex.org/works/W3034880338.grobid-xml"},"referenced_works_count":66,"referenced_works":["https://openalex.org/W1501974651","https://openalex.org/W1770101100","https://openalex.org/W1979649675","https://openalex.org/W1981264193","https://openalex.org/W1981557776","https://openalex.org/W1982264103","https://openalex.org/W1986318301","https://openalex.org/W1989894762","https://openalex.org/W1993167804","https://openalex.org/W1993383767","https://openalex.org/W1998613783","https://openalex.org/W2004997596","https://openalex.org/W2012505332","https://openalex.org/W2012625502","https://openalex.org/W2014286337","https://openalex.org/W2019322974","https://openalex.org/W2019703199","https://openalex.org/W2027484375","https://openalex.org/W2050595677","https://openalex.org/W2056852358","https://openalex.org/W2065747992","https://openalex.org/W2074986801","https://openalex.org/W2075962697","https://openalex.org/W2084835990","https://openalex.org/W2085594733","https://openalex.org/W2085966856","https://openalex.org/W2087064593","https://openalex.org/W2087948238","https://openalex.org/W2095148640","https://openalex.org/W2095227025","https://openalex.org/W2097874743","https://openalex.org/W2102367710","https://openalex.org/W2110298304","https://openalex.org/W2118622794","https://openalex.org/W2122199548","https://openalex.org/W2131197116","https://openalex.org/W2158812536","https://openalex.org/W2159767366","https://openalex.org/W2161572568","https://openalex.org/W2170564629","https://openalex.org/W2316407953","https://openalex.org/W2323889349","https://openalex.org/W2342208513","https://openalex.org/W2513547424","https://openalex.org/W2597129987","https://openalex.org/W2611314002","https://openalex.org/W2790298039","https://openalex.org/W2800572937","https://openalex.org/W2802239495","https://openalex.org/W2884583470","https://openalex.org/W2897744609","https://openalex.org/W2903804297","https://openalex.org/W2922733835","https://openalex.org/W2949623726","https://openalex.org/W2953065444","https://openalex.org/W2987491742","https://openalex.org/W2999364275","https://openalex.org/W2999526552","https://openalex.org/W3002022896","https://openalex.org/W3005011674","https://openalex.org/W3007302791","https://openalex.org/W3007757070","https://openalex.org/W3012440244","https://openalex.org/W3012542558","https://openalex.org/W3015608194","https://openalex.org/W4247067116"],"related_works":["https://openalex.org/W1970338871","https://openalex.org/W2039976623","https://openalex.org/W2002112079","https://openalex.org/W2781122945","https://openalex.org/W4230319148","https://openalex.org/W2091035713","https://openalex.org/W1005092109","https://openalex.org/W2178059071","https://openalex.org/W2051453344","https://openalex.org/W1986564937"],"abstract_inverted_index":{"The":[0,63,86],"worldwide":[1],"spread":[2],"of":[3,22,83,98,138,154],"COVID-19":[4],"(new":[5],"coronavirus":[6],"found":[7,129],"in":[8,24,30,72,140],"2019)":[9],"is":[10],"an":[11],"emergent":[12],"issue":[13],"to":[14,74,130,147],"be":[15,131],"tackled.":[16],"In":[17],"fact,":[18],"a":[19,31,38,47],"great":[20],"amount":[21],"works":[23],"various":[25],"fields":[26],"have":[27],"been":[28],"made":[29,105],"rather":[32],"short":[33],"period.":[34],"Here,":[35],"we":[36],"report":[37],"fragment":[39],"molecular":[40],"orbital":[41],"(FMO)":[42],"based":[43,162],"interaction":[44,87],"analysis":[45],"on":[46,163],"complex":[48],"between":[49],"the":[50,84,96,108,114,119,132,143,155,164],"SARS-CoV-2":[51],"main":[52],"protease":[53],"(Mpro)":[54],"and":[55,94,101,126],"its":[56],"peptide-like":[57],"inhibitor":[58,65,156],"N3":[59],"(PDB":[60],"ID:":[61],"6LU7).":[62],"target":[64],"molecule":[66,157],"was":[67,111,158],"segmented":[68],"into":[69,91],"five":[70],"fragments":[71],"order":[73],"capture":[75],"site":[76],"specific":[77],"interactions":[78],"with":[79,142],"amino":[80,135],"acid":[81,136],"residues":[82,137],"protease.":[85],"energies":[88],"were":[89,104,128],"decomposed":[90],"several":[92],"contributions,":[93],"then":[95],"characteristics":[97],"hydrogen":[99,148],"bonding":[100],"dispersion":[102],"stabilization":[103],"clear.":[106],"Furthermore,":[107],"hydration":[109],"effect":[110],"incorporated":[112],"by":[113],"Poisson-Boltzmann":[115],"(PB)":[116],"scheme.":[117],"From":[118],"present":[120],"FMO":[121,165],"study,":[122],"His41,":[123],"His163,":[124],"His164,":[125],"Glu166":[127],"most":[133],"important":[134],"Mpro":[139],"interacting":[141],"inhibitor,":[144],"mainly":[145],"due":[146],"bonding.":[149],"A":[150],"guideline":[151],"for":[152],"optimizations":[153],"suggested":[159],"as":[160],"well":[161],"analysis.":[166]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":8},{"year":2024,"cited_by_count":15},{"year":2023,"cited_by_count":19},{"year":2022,"cited_by_count":25},{"year":2021,"cited_by_count":31},{"year":2020,"cited_by_count":20}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}