{"id":"https://openalex.org/W3098812231","doi":"https://doi.org/10.1021/acs.jcim.0c01030","title":"Interactive Molecular Dynamics in Virtual Reality Is an Effective Tool for Flexible Substrate and Inhibitor Docking to the SARS-CoV-2 Main Protease","display_name":"Interactive Molecular Dynamics in Virtual Reality Is an Effective Tool for Flexible Substrate and Inhibitor Docking to the SARS-CoV-2 Main Protease","publication_year":2020,"publication_date":"2020-11-11","ids":{"openalex":"https://openalex.org/W3098812231","doi":"https://doi.org/10.1021/acs.jcim.0c01030","mag":"3098812231","pmid":"https://pubmed.ncbi.nlm.nih.gov/33174415"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.0c01030","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c01030","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":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":"green","oa_url":"https://research-information.bris.ac.uk/en/publications/e40e8630-43e1-409c-8e83-574e95473dc2","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5018283628","display_name":"Helen M. Deeks","orcid":null},"institutions":[{"id":"https://openalex.org/I36234482","display_name":"University of Bristol","ror":"https://ror.org/0524sp257","country_code":"GB","type":"education","lineage":["https://openalex.org/I36234482"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Helen M. Deeks","raw_affiliation_strings":["Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock\u2019s Close, Bristol BS8 1TS, United Kingdom","Department of Computer Science, Merchant Venturers Building, University of Bristol, Woodland Road, Bristol BS8 1UB, United Kingdom","Intangible Realities Laboratory, School of Chemistry, University of Bristol, Cantock\u2019s Close, Bristol BS8 1TS, United Kingdom"],"affiliations":[{"raw_affiliation_string":"Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock\u2019s Close, Bristol BS8 1TS, United Kingdom","institution_ids":["https://openalex.org/I36234482"]},{"raw_affiliation_string":"Department of Computer Science, Merchant Venturers Building, University of Bristol, Woodland Road, Bristol BS8 1UB, United Kingdom","institution_ids":["https://openalex.org/I36234482"]},{"raw_affiliation_string":"Intangible Realities Laboratory, School of Chemistry, University of Bristol, Cantock\u2019s Close, Bristol BS8 1TS, United Kingdom","institution_ids":["https://openalex.org/I36234482"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5067300748","display_name":"Rebecca K. Walters","orcid":"https://orcid.org/0000-0001-7266-2175"},"institutions":[{"id":"https://openalex.org/I36234482","display_name":"University of Bristol","ror":"https://ror.org/0524sp257","country_code":"GB","type":"education","lineage":["https://openalex.org/I36234482"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Rebecca K. Walters","raw_affiliation_strings":["Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock\u2019s Close, Bristol BS8 1TS, United Kingdom","Department of Computer Science, Merchant Venturers Building, University of Bristol, Woodland Road, Bristol BS8 1UB, United Kingdom","Intangible Realities Laboratory, School of Chemistry, University of Bristol, Cantock\u2019s Close, Bristol BS8 1TS, United Kingdom"],"affiliations":[{"raw_affiliation_string":"Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock\u2019s Close, Bristol BS8 1TS, United Kingdom","institution_ids":["https://openalex.org/I36234482"]},{"raw_affiliation_string":"Department of Computer Science, Merchant Venturers Building, University of Bristol, Woodland Road, Bristol BS8 1UB, United Kingdom","institution_ids":["https://openalex.org/I36234482"]},{"raw_affiliation_string":"Intangible Realities Laboratory, School of Chemistry, University of Bristol, Cantock\u2019s Close, Bristol BS8 1TS, United Kingdom","institution_ids":["https://openalex.org/I36234482"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5010416659","display_name":"Jonathan Barnoud","orcid":"https://orcid.org/0000-0003-0343-7796"},"institutions":[{"id":"https://openalex.org/I36234482","display_name":"University of Bristol","ror":"https://ror.org/0524sp257","country_code":"GB","type":"education","lineage":["https://openalex.org/I36234482"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Jonathan Barnoud","raw_affiliation_strings":["Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock\u2019s Close, Bristol BS8 1TS, United Kingdom","Intangible Realities Laboratory, School of Chemistry, University of Bristol, Cantock\u2019s Close, Bristol BS8 1TS, United Kingdom","Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, United Kingdom"],"affiliations":[{"raw_affiliation_string":"Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock\u2019s Close, Bristol BS8 1TS, United Kingdom","institution_ids":["https://openalex.org/I36234482"]},{"raw_affiliation_string":"Intangible Realities Laboratory, School of Chemistry, University of Bristol, Cantock\u2019s Close, Bristol BS8 1TS, United Kingdom","institution_ids":["https://openalex.org/I36234482"]},{"raw_affiliation_string":"Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, United Kingdom","institution_ids":["https://openalex.org/I36234482"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001229826","display_name":"David R. Glowacki","orcid":"https://orcid.org/0000-0002-9608-3845"},"institutions":[{"id":"https://openalex.org/I36234482","display_name":"University of Bristol","ror":"https://ror.org/0524sp257","country_code":"GB","type":"education","lineage":["https://openalex.org/I36234482"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"David R. Glowacki","raw_affiliation_strings":["Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock\u2019s Close, Bristol BS8 1TS, United Kingdom","Department of Computer Science, Merchant Venturers Building, University of Bristol, Woodland Road, Bristol BS8 1UB, United Kingdom","Intangible Realities Laboratory, School of Chemistry, University of Bristol, Cantock\u2019s Close, Bristol BS8 1TS, United Kingdom"],"affiliations":[{"raw_affiliation_string":"Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock\u2019s Close, Bristol BS8 1TS, United Kingdom","institution_ids":["https://openalex.org/I36234482"]},{"raw_affiliation_string":"Department of Computer Science, Merchant Venturers Building, University of Bristol, Woodland Road, Bristol BS8 1UB, United Kingdom","institution_ids":["https://openalex.org/I36234482"]},{"raw_affiliation_string":"Intangible Realities Laboratory, School of Chemistry, University of Bristol, Cantock\u2019s Close, Bristol BS8 1TS, United Kingdom","institution_ids":["https://openalex.org/I36234482"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5044048108","display_name":"Adrian J. Mulholland","orcid":"https://orcid.org/0000-0003-1015-4567"},"institutions":[{"id":"https://openalex.org/I36234482","display_name":"University of Bristol","ror":"https://ror.org/0524sp257","country_code":"GB","type":"education","lineage":["https://openalex.org/I36234482"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Adrian J. Mulholland","raw_affiliation_strings":["Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock\u2019s Close, Bristol BS8 1TS, United Kingdom","Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, United Kingdom"],"affiliations":[{"raw_affiliation_string":"Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock\u2019s Close, Bristol BS8 1TS, United Kingdom","institution_ids":["https://openalex.org/I36234482"]},{"raw_affiliation_string":"Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, United Kingdom","institution_ids":["https://openalex.org/I36234482"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5001229826","https://openalex.org/A5044048108"],"corresponding_institution_ids":["https://openalex.org/I36234482"],"apc_list":null,"apc_paid":null,"fwci":5.2066,"has_fulltext":false,"cited_by_count":53,"citation_normalized_percentile":{"value":0.96424274,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":99},"biblio":{"volume":"60","issue":"12","first_page":"5803","last_page":"5814"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.991599977016449,"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":0.991599977016449,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.7947747707366943},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.6475257277488708},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.5252941250801086},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4950782358646393},{"id":"https://openalex.org/keywords/protease","display_name":"Protease","score":0.46904119849205017},{"id":"https://openalex.org/keywords/oligopeptide","display_name":"Oligopeptide","score":0.45036789774894714},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.42396172881126404},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.3952333331108093},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.38867443799972534},{"id":"https://openalex.org/keywords/biophysics","display_name":"Biophysics","score":0.3663169741630554},{"id":"https://openalex.org/keywords/nanotechnology","display_name":"Nanotechnology","score":0.33178287744522095},{"id":"https://openalex.org/keywords/peptide","display_name":"Peptide","score":0.27311766147613525},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.18414315581321716},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.1539766788482666},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.14980751276016235},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.12647318840026855},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.12163203954696655}],"concepts":[{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.7947747707366943},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6475257277488708},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.5252941250801086},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4950782358646393},{"id":"https://openalex.org/C2776714187","wikidata":"https://www.wikidata.org/wiki/Q212410","display_name":"Protease","level":3,"score":0.46904119849205017},{"id":"https://openalex.org/C13935069","wikidata":"https://www.wikidata.org/wiki/Q2157266","display_name":"Oligopeptide","level":3,"score":0.45036789774894714},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.42396172881126404},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.3952333331108093},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.38867443799972534},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.3663169741630554},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.33178287744522095},{"id":"https://openalex.org/C2779281246","wikidata":"https://www.wikidata.org/wiki/Q172847","display_name":"Peptide","level":2,"score":0.27311766147613525},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.18414315581321716},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.1539766788482666},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.14980751276016235},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.12647318840026855},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.12163203954696655},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D000084762","descriptor_name":"Viral Protease Inhibitors","qualifier_ui":"Q000493","qualifier_name":"pharmacokinetics","is_major_topic":false},{"descriptor_ui":"D000084762","descriptor_name":"Viral Protease Inhibitors","qualifier_ui":"Q000493","qualifier_name":"pharmacokinetics","is_major_topic":false},{"descriptor_ui":"D000084762","descriptor_name":"Viral Protease Inhibitors","qualifier_ui":"Q000493","qualifier_name":"pharmacokinetics","is_major_topic":false},{"descriptor_ui":"D000084762","descriptor_name":"Viral Protease Inhibitors","qualifier_ui":"Q000493","qualifier_name":"pharmacokinetics","is_major_topic":false},{"descriptor_ui":"D000084762","descriptor_name":"Viral Protease Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000084762","descriptor_name":"Viral Protease Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000084762","descriptor_name":"Viral Protease Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000084762","descriptor_name":"Viral Protease Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000084762","descriptor_name":"Viral Protease Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000084762","descriptor_name":"Viral Protease Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000084762","descriptor_name":"Viral Protease Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000084762","descriptor_name":"Viral Protease Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D000086402","descriptor_name":"SARS-CoV-2","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D000086782","descriptor_name":"Coronavirus 3C Proteases","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D000086782","descriptor_name":"Coronavirus 3C Proteases","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D000086782","descriptor_name":"Coronavirus 3C Proteases","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D000086782","descriptor_name":"Coronavirus 3C Proteases","qualifier_ui":"Q000235","qualifier_name":"genetics","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":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000493","qualifier_name":"pharmacokinetics","is_major_topic":false},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000493","qualifier_name":"pharmacokinetics","is_major_topic":false},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000493","qualifier_name":"pharmacokinetics","is_major_topic":false},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000493","qualifier_name":"pharmacokinetics","is_major_topic":false},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D003460","descriptor_name":"Crystallization","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003460","descriptor_name":"Crystallization","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003460","descriptor_name":"Crystallization","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003460","descriptor_name":"Crystallization","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003514","descriptor_name":"Cyclohexylamines","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003514","descriptor_name":"Cyclohexylamines","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003514","descriptor_name":"Cyclohexylamines","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003514","descriptor_name":"Cyclohexylamines","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":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007093","descriptor_name":"Imidazoles","qualifier_ui":"Q000493","qualifier_name":"pharmacokinetics","is_major_topic":false},{"descriptor_ui":"D007093","descriptor_name":"Imidazoles","qualifier_ui":"Q000493","qualifier_name":"pharmacokinetics","is_major_topic":false},{"descriptor_ui":"D007093","descriptor_name":"Imidazoles","qualifier_ui":"Q000493","qualifier_name":"pharmacokinetics","is_major_topic":false},{"descriptor_ui":"D007093","descriptor_name":"Imidazoles","qualifier_ui":"Q000493","qualifier_name":"pharmacokinetics","is_major_topic":false},{"descriptor_ui":"D007093","descriptor_name":"Imidazoles","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D007093","descriptor_name":"Imidazoles","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D007093","descriptor_name":"Imidazoles","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D007093","descriptor_name":"Imidazoles","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D007093","descriptor_name":"Imidazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007093","descriptor_name":"Imidazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007093","descriptor_name":"Imidazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007093","descriptor_name":"Imidazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009154","descriptor_name":"Mutation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009154","descriptor_name":"Mutation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009154","descriptor_name":"Mutation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009154","descriptor_name":"Mutation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009842","descriptor_name":"Oligopeptides","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D009842","descriptor_name":"Oligopeptides","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D009842","descriptor_name":"Oligopeptides","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D009842","descriptor_name":"Oligopeptides","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D009842","descriptor_name":"Oligopeptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009842","descriptor_name":"Oligopeptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009842","descriptor_name":"Oligopeptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009842","descriptor_name":"Oligopeptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011725","descriptor_name":"Pyridines","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011725","descriptor_name":"Pyridines","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011725","descriptor_name":"Pyridines","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011725","descriptor_name":"Pyridines","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D044482","descriptor_name":"Benzeneacetamides","qualifier_ui":"Q000493","qualifier_name":"pharmacokinetics","is_major_topic":false},{"descriptor_ui":"D044482","descriptor_name":"Benzeneacetamides","qualifier_ui":"Q000493","qualifier_name":"pharmacokinetics","is_major_topic":false},{"descriptor_ui":"D044482","descriptor_name":"Benzeneacetamides","qualifier_ui":"Q000493","qualifier_name":"pharmacokinetics","is_major_topic":false},{"descriptor_ui":"D044482","descriptor_name":"Benzeneacetamides","qualifier_ui":"Q000493","qualifier_name":"pharmacokinetics","is_major_topic":false},{"descriptor_ui":"D044482","descriptor_name":"Benzeneacetamides","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D044482","descriptor_name":"Benzeneacetamides","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D044482","descriptor_name":"Benzeneacetamides","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D044482","descriptor_name":"Benzeneacetamides","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D044482","descriptor_name":"Benzeneacetamides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D044482","descriptor_name":"Benzeneacetamides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D044482","descriptor_name":"Benzeneacetamides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D044482","descriptor_name":"Benzeneacetamides","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":"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":3,"locations":[{"id":"doi:10.1021/acs.jcim.0c01030","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c01030","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":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:33174415","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/33174415","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:research-information.bris.ac.uk:openaire/e40e8630-43e1-409c-8e83-574e95473dc2","is_oa":true,"landing_page_url":"https://research-information.bris.ac.uk/en/publications/e40e8630-43e1-409c-8e83-574e95473dc2","pdf_url":null,"source":{"id":"https://openalex.org/S4306400895","display_name":"Bristol Research (University of Bristol)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I36234482","host_organization_name":"University of Bristol","host_organization_lineage":["https://openalex.org/I36234482"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Walters, R K, Glowacki, D R, Mulholland, A J, Deeks, H M & Barnoud, J 2020, 'Interactive Molecular Dynamics in Virtual Reality Is an Effective Tool for Flexible Substrate and Inhibitor Docking to the SARS-CoV-2 Main Protease', Journal of Chemical Information and Modeling, vol. 60, no. 12, pp. 5803-5814. https://doi.org/10.1021/acs.jcim.0c01030","raw_type":"info:eu-repo/semantics/publishedVersion"}],"best_oa_location":{"id":"pmh:oai:research-information.bris.ac.uk:openaire/e40e8630-43e1-409c-8e83-574e95473dc2","is_oa":true,"landing_page_url":"https://research-information.bris.ac.uk/en/publications/e40e8630-43e1-409c-8e83-574e95473dc2","pdf_url":null,"source":{"id":"https://openalex.org/S4306400895","display_name":"Bristol Research (University of Bristol)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I36234482","host_organization_name":"University of Bristol","host_organization_lineage":["https://openalex.org/I36234482"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Walters, R K, Glowacki, D R, Mulholland, A J, Deeks, H M & Barnoud, J 2020, 'Interactive Molecular Dynamics in Virtual Reality Is an Effective Tool for Flexible Substrate and Inhibitor Docking to the SARS-CoV-2 Main Protease', Journal of Chemical Information and Modeling, vol. 60, no. 12, pp. 5803-5814. https://doi.org/10.1021/acs.jcim.0c01030","raw_type":"info:eu-repo/semantics/publishedVersion"},"sustainable_development_goals":[{"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3","score":0.5099999904632568}],"awards":[{"id":"https://openalex.org/G1015763213","display_name":null,"funder_award_id":"BB/L01386X/1","funder_id":"https://openalex.org/F4320334629","funder_display_name":"Biotechnology and Biological Sciences Research Council"},{"id":"https://openalex.org/G1424008888","display_name":null,"funder_award_id":"BB/T017066/1","funder_id":"https://openalex.org/F4320334629","funder_display_name":"Biotechnology and Biological Sciences Research Council"},{"id":"https://openalex.org/G1592560434","display_name":null,"funder_award_id":"EP/G042853/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G1717999737","display_name":null,"funder_award_id":"BB/L018756/1","funder_id":"https://openalex.org/F4320334629","funder_display_name":"Biotechnology and Biological Sciences Research Council"},{"id":"https://openalex.org/G1926648395","display_name":null,"funder_award_id":"EP/P021123/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G1954672288","display_name":"BrisSynBio: Bristol Centre for Synthetic Biology","funder_award_id":"BB/L01386X/1","funder_id":"https://openalex.org/F4320334629","funder_display_name":"Biotechnology and Biological Sciences Research Council"},{"id":"https://openalex.org/G2087520253","display_name":null,"funder_award_id":"EP/R029407/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G271256356","display_name":null,"funder_award_id":"EP/E022197/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G3583580618","display_name":null,"funder_award_id":"BB/K016601/1","funder_id":"https://openalex.org/F4320334629","funder_display_name":"Biotechnology and Biological Sciences Research Council"},{"id":"https://openalex.org/G3666574423","display_name":"Chemistry and Mathematics in Phase Space (CHAMPS)","funder_award_id":"EP/P021123/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G3671418941","display_name":null,"funder_award_id":"BSAC-COVID-30","funder_id":"https://openalex.org/F4320320030","funder_display_name":"British Society for Antimicrobial Chemotherapy"},{"id":"https://openalex.org/G3889144934","display_name":null,"funder_award_id":"EP/G002843/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G4441579171","display_name":null,"funder_award_id":"EP/N024117/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G4706702539","display_name":"CCP-BioSim: Biomolecular Simulation at the Life Sciences Interface","funder_award_id":"EP/M022609/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G5192625861","display_name":null,"funder_award_id":"EP/M015378/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G5758995618","display_name":null,"funder_award_id":"EP/M022609/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G6148688325","display_name":null,"funder_award_id":"EP/M027546/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G7304551335","display_name":"Carbapenem Antibiotic Resistance in Enterobacteriaceae: Understanding Interactions of KPC Carbapenemases with Substrates and Inhibitors","funder_award_id":"MR/T016035/1","funder_id":"https://openalex.org/F4320334626","funder_display_name":"Medical Research Council"},{"id":"https://openalex.org/G7814653466","display_name":null,"funder_award_id":"EP/I030395/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G783393384","display_name":null,"funder_award_id":"EP/J010588/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G8185048720","display_name":null,"funder_award_id":"URF\\R\\180033","funder_id":"https://openalex.org/F4320320006","funder_display_name":"Royal Society"},{"id":"https://openalex.org/G8294306494","display_name":null,"funder_award_id":"EP/G007705/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G8947107902","display_name":null,"funder_award_id":"EP/L000253/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G966293296","display_name":null,"funder_award_id":"MR/T016035/1","funder_id":"https://openalex.org/F4320334626","funder_display_name":"Medical Research Council"}],"funders":[{"id":"https://openalex.org/F4320307904","display_name":"Oracle","ror":"https://ror.org/006c77m33"},{"id":"https://openalex.org/F4320319993","display_name":"Leverhulme Trust","ror":"https://ror.org/012mzw131"},{"id":"https://openalex.org/F4320320006","display_name":"Royal Society","ror":"https://ror.org/03wnrjx87"},{"id":"https://openalex.org/F4320320030","display_name":"British Society for Antimicrobial Chemotherapy","ror":"https://ror.org/04yw9eb05"},{"id":"https://openalex.org/F4320334626","display_name":"Medical Research Council","ror":"https://ror.org/03x94j517"},{"id":"https://openalex.org/F4320334627","display_name":"Engineering and Physical Sciences Research Council","ror":"https://ror.org/0439y7842"},{"id":"https://openalex.org/F4320334629","display_name":"Biotechnology and Biological Sciences Research Council","ror":"https://ror.org/00cwqg982"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":57,"referenced_works":["https://openalex.org/W311927316","https://openalex.org/W1482971402","https://openalex.org/W1493630007","https://openalex.org/W1971062326","https://openalex.org/W1979091677","https://openalex.org/W1981979160","https://openalex.org/W2000863740","https://openalex.org/W2020735361","https://openalex.org/W2027484375","https://openalex.org/W2028595956","https://openalex.org/W2042245901","https://openalex.org/W2044733286","https://openalex.org/W2088141266","https://openalex.org/W2102469876","https://openalex.org/W2105641709","https://openalex.org/W2108018232","https://openalex.org/W2121643748","https://openalex.org/W2147993766","https://openalex.org/W2164270482","https://openalex.org/W2169198329","https://openalex.org/W2176516200","https://openalex.org/W2323800439","https://openalex.org/W2404280981","https://openalex.org/W2528705988","https://openalex.org/W2578119541","https://openalex.org/W2763518371","https://openalex.org/W2784272104","https://openalex.org/W2794774007","https://openalex.org/W2800677598","https://openalex.org/W2908903212","https://openalex.org/W2921473648","https://openalex.org/W2921480229","https://openalex.org/W2963631043","https://openalex.org/W3001456238","https://openalex.org/W3003217347","https://openalex.org/W3004239017","https://openalex.org/W3005527412","https://openalex.org/W3006049090","https://openalex.org/W3007386177","https://openalex.org/W3007871426","https://openalex.org/W3009970748","https://openalex.org/W3011300995","https://openalex.org/W3011701533","https://openalex.org/W3013918467","https://openalex.org/W3015608194","https://openalex.org/W3016316450","https://openalex.org/W3020300207","https://openalex.org/W3020409391","https://openalex.org/W3034228022","https://openalex.org/W3036912484","https://openalex.org/W3037963889","https://openalex.org/W3045563643","https://openalex.org/W3062936786","https://openalex.org/W3087188926","https://openalex.org/W3089967636","https://openalex.org/W4230556746","https://openalex.org/W4247555443"],"related_works":["https://openalex.org/W2072629609","https://openalex.org/W2773493604","https://openalex.org/W2269591907","https://openalex.org/W2027065525","https://openalex.org/W2057846043","https://openalex.org/W2093426296","https://openalex.org/W2336040088","https://openalex.org/W2182722930","https://openalex.org/W2038399774","https://openalex.org/W2750247885"],"abstract_inverted_index":{"The":[0,146,268],"main":[1],"protease":[2],"(Mpro)":[3],"of":[4,11,85,129,224,242,257],"the":[5,121,130,189,222,243,250,290],"SARS-CoV-2":[6],"virus":[7],"is":[8,28,77,186,240,275],"one":[9],"focus":[10,192],"drug":[12,307],"development":[13],"efforts":[14],"for":[15,34,81,162,179,188,229],"COVID-19.":[16],"Here,":[17,101],"we":[18,72,102,123,176,272],"show":[19],"that":[20,75,184,233,271],"interactive":[21,264],"molecular":[22],"dynamics":[23],"in":[24,51,64,139,152,212,306,309,320],"virtual":[25],"reality":[26],"(iMD-VR)":[27],"a":[29,65,126],"useful":[30,305],"and":[31,42,59,68,111,155,169,175,201,231,245,278,317,319],"effective":[32,79],"tool":[33],"creating":[35],"Mpro":[36,109,296],"complexes.":[37,218],"We":[38,182,219,259],"make":[39,260],"these":[40,284],"tools":[41,285],"models":[43,138,262],"freely":[44,266],"available.":[45,267],"iMD-VR":[46,76,136,163],"provides":[47],"an":[48,78,108,112],"immersive":[49],"environment":[50],"which":[52],"users":[53],"can":[54,235],"interact":[55],"with":[56,135,141,168],"MD":[57,153],"simulations":[58,154],"so":[60,283],"build":[61],"protein":[62,91,173],"complexes":[63],"physically":[66,251],"rigorous":[67],"flexible":[69,83],"way.":[70],"Recently,":[71],"have":[73],"demonstrated":[74],"method":[80],"interactive,":[82],"docking":[84,164,230],"small":[86],"molecule":[87],"drugs":[88],"into":[89],"their":[90],"targets":[92],"(Deeks":[93],"et":[94],"al.":[95],"<i>PLoS":[96],"One</i>":[97],"2020,":[98],"15,":[99],"e0228461).":[100],"apply":[103],"this":[104],"approach":[105,256],"to":[106,157,191,203,214,289],"both":[107],"inhibitor":[110],"oligopeptide":[113],"substrate,":[114],"using":[115,206],"experimentally":[116,142],"determined":[117],"crystal":[118,227],"structures.":[119,145],"For":[120],"oligopeptide,":[122],"test":[124,221],"against":[125],"crystallographic":[127],"structure":[128,316],"original":[131],"SARS":[132],"Mpro.":[133],"Docking":[134],"gives":[137],"agreement":[140],"observed":[143],"(crystal)":[144],"docked":[147],"structures":[148,228],"are":[149,165,286],"also":[150,220],"tested":[151],"found":[156],"be":[158,303],"stable.":[159],"Different":[160],"protocols":[161],"explored,":[166],"e.g.,":[167,312],"without":[170],"restraints":[171],"on":[172,193,205,295,313],"backbone,":[174],"provide":[177],"recommendations":[178],"its":[180],"use.":[181],"find":[183,232],"it":[185],"important":[187],"user":[190],"forming":[194],"binding":[195],"interactions,":[196],"such":[197],"as":[198,210],"hydrogen":[199],"bonds,":[200],"not":[202],"rely":[204],"simple":[207],"metrics":[208],"(such":[209],"RMSD),":[211],"order":[213],"create":[215],"realistic,":[216],"stable":[217],"use":[223],"apo":[225],"(uncomplexed)":[226],"they":[234],"give":[236],"good":[237],"results.":[238],"This":[239],"because":[241],"flexibility":[244],"dynamic":[246],"response":[247],"allowed":[248],"by":[249],"rigorous,":[252],"atomically":[253],"detailed":[254],"simulation":[255],"iMD-VR.":[258],"our":[261],"(and":[263,297],"simulations)":[265],"software":[269],"framework":[270],"use,":[273],"Narupa,":[274],"open":[276],"source,":[277],"uses":[279],"commodity":[280],"VR":[281],"hardware,":[282],"readily":[287],"accessible":[288],"wider":[291],"research":[292],"community":[293],"working":[294],"other":[298],"COVID-19":[299],"targets).":[300],"These":[301],"should":[302],"widely":[304],"development,":[308],"education":[310],"applications,":[311],"viral":[314],"enzyme":[315],"function,":[318],"scientific":[321],"communication":[322],"more":[323],"generally.":[324]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":9},{"year":2024,"cited_by_count":6},{"year":2023,"cited_by_count":9},{"year":2022,"cited_by_count":11},{"year":2021,"cited_by_count":15},{"year":2020,"cited_by_count":2}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}