{"id":"https://openalex.org/W2083669034","doi":"https://doi.org/10.1371/journal.pcbi.1000806","title":"Functional Rotation of the Transporter AcrB: Insights into Drug Extrusion from Simulations","display_name":"Functional Rotation of the Transporter AcrB: Insights into Drug Extrusion from Simulations","publication_year":2010,"publication_date":"2010-06-10","ids":{"openalex":"https://openalex.org/W2083669034","doi":"https://doi.org/10.1371/journal.pcbi.1000806","mag":"2083669034","pmid":"https://pubmed.ncbi.nlm.nih.gov/20548943"},"language":"en","primary_location":{"id":"doi:10.1371/journal.pcbi.1000806","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1000806","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1000806&type=printable","source":{"id":"https://openalex.org/S86033158","display_name":"PLoS Computational Biology","issn_l":"1553-734X","issn":["1553-734X","1553-7358"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315706","host_organization_name":"Public Library of Science","host_organization_lineage":["https://openalex.org/P4310315706"],"host_organization_lineage_names":["Public Library of Science"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLoS Computational Biology","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1000806&type=printable","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5101809300","display_name":"Robert Schulz","orcid":"https://orcid.org/0000-0002-1711-1917"},"institutions":[{"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":"Robert Schulz","raw_affiliation_strings":["School of Engineering and Science, Jacobs University Bremen, Bremen, Germany","School of Engineering & Science, Jacobs University Bremen, Bremen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Engineering and Science, Jacobs University Bremen, Bremen, Germany","institution_ids":["https://openalex.org/I193619901"]},{"raw_affiliation_string":"School of Engineering & Science, Jacobs University Bremen, Bremen, Germany","institution_ids":["https://openalex.org/I193619901"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5030274286","display_name":"Attilio V. Vargiu","orcid":"https://orcid.org/0000-0003-4013-8867"},"institutions":[{"id":"https://openalex.org/I172446870","display_name":"University of Cagliari","ror":"https://ror.org/003109y17","country_code":"IT","type":"education","lineage":["https://openalex.org/I172446870"]},{"id":"https://openalex.org/I4210101608","display_name":"Istituto Officina dei Materiali","ror":"https://ror.org/00yfw2296","country_code":"IT","type":"facility","lineage":["https://openalex.org/I4210101608","https://openalex.org/I4210155236"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"Attilio V. Vargiu","raw_affiliation_strings":["Istituto Officina dei Materiali del CNR, UOS SLACS and Dipartimento di Fisica, Universita' degli Studi di Cagliari, Monserrato, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Istituto Officina dei Materiali del CNR, UOS SLACS and Dipartimento di Fisica, Universita' degli Studi di Cagliari, Monserrato, Italy","institution_ids":["https://openalex.org/I4210101608","https://openalex.org/I172446870"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5070919881","display_name":"Francesca Collu","orcid":null},"institutions":[{"id":"https://openalex.org/I172446870","display_name":"University of Cagliari","ror":"https://ror.org/003109y17","country_code":"IT","type":"education","lineage":["https://openalex.org/I172446870"]},{"id":"https://openalex.org/I4210101608","display_name":"Istituto Officina dei Materiali","ror":"https://ror.org/00yfw2296","country_code":"IT","type":"facility","lineage":["https://openalex.org/I4210101608","https://openalex.org/I4210155236"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Francesca Collu","raw_affiliation_strings":["Istituto Officina dei Materiali del CNR, UOS SLACS and Dipartimento di Fisica, Universita' degli Studi di Cagliari, Monserrato, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Istituto Officina dei Materiali del CNR, UOS SLACS and Dipartimento di Fisica, Universita' degli Studi di Cagliari, Monserrato, Italy","institution_ids":["https://openalex.org/I4210101608","https://openalex.org/I172446870"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084434615","display_name":"Ulrich Kleinekath\u00f6fer","orcid":"https://orcid.org/0000-0002-6114-7431"},"institutions":[{"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":"Ulrich Kleinekath\u00f6fer","raw_affiliation_strings":["School of Engineering and Science, Jacobs University Bremen, Bremen, Germany","School of Engineering & Science, Jacobs University Bremen, Bremen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Engineering and Science, Jacobs University Bremen, Bremen, Germany","institution_ids":["https://openalex.org/I193619901"]},{"raw_affiliation_string":"School of Engineering & Science, Jacobs University Bremen, Bremen, Germany","institution_ids":["https://openalex.org/I193619901"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5059598818","display_name":"Paolo Ruggerone","orcid":"https://orcid.org/0000-0003-0825-0824"},"institutions":[{"id":"https://openalex.org/I4210101608","display_name":"Istituto Officina dei Materiali","ror":"https://ror.org/00yfw2296","country_code":"IT","type":"facility","lineage":["https://openalex.org/I4210101608","https://openalex.org/I4210155236"]},{"id":"https://openalex.org/I172446870","display_name":"University of Cagliari","ror":"https://ror.org/003109y17","country_code":"IT","type":"education","lineage":["https://openalex.org/I172446870"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Paolo Ruggerone","raw_affiliation_strings":["Istituto Officina dei Materiali del CNR, UOS SLACS and Dipartimento di Fisica, Universita' degli Studi di Cagliari, Monserrato, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Istituto Officina dei Materiali del CNR, UOS SLACS and Dipartimento di Fisica, Universita' degli Studi di Cagliari, Monserrato, Italy","institution_ids":["https://openalex.org/I4210101608","https://openalex.org/I172446870"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5030274286"],"corresponding_institution_ids":["https://openalex.org/I172446870","https://openalex.org/I4210101608"],"apc_list":{"value":2655,"currency":"USD","value_usd":2655},"apc_paid":{"value":2655,"currency":"USD","value_usd":2655},"fwci":3.4251,"has_fulltext":true,"cited_by_count":99,"citation_normalized_percentile":{"value":0.93196136,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"6","issue":"6","first_page":"e1000806","last_page":"e1000806"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10147","display_name":"Antibiotic Resistance in Bacteria","score":0.9980000257492065,"subfield":{"id":"https://openalex.org/subfields/1313","display_name":"Molecular Medicine"},"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/T10147","display_name":"Antibiotic Resistance in Bacteria","score":0.9980000257492065,"subfield":{"id":"https://openalex.org/subfields/1313","display_name":"Molecular Medicine"},"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/T10570","display_name":"Drug Transport and Resistance Mechanisms","score":0.9975000023841858,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T10120","display_name":"Bacterial Genetics and Biotechnology","score":0.9922999739646912,"subfield":{"id":"https://openalex.org/subfields/1311","display_name":"Genetics"},"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"}}],"keywords":[{"id":"https://openalex.org/keywords/transporter","display_name":"Transporter","score":0.5960572957992554},{"id":"https://openalex.org/keywords/biophysics","display_name":"Biophysics","score":0.5855501890182495},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.5730265974998474},{"id":"https://openalex.org/keywords/protein-structure","display_name":"Protein structure","score":0.4554663300514221},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.44960078597068787},{"id":"https://openalex.org/keywords/binding-site","display_name":"Binding site","score":0.44053390622138977},{"id":"https://openalex.org/keywords/efflux","display_name":"Efflux","score":0.4137415289878845},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.3543800711631775},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.3539189398288727},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.3527807593345642},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.30119603872299194},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.1900484263896942},{"id":"https://openalex.org/keywords/gene","display_name":"Gene","score":0.09816402196884155}],"concepts":[{"id":"https://openalex.org/C149011108","wikidata":"https://www.wikidata.org/wiki/Q652985","display_name":"Transporter","level":3,"score":0.5960572957992554},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.5855501890182495},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5730265974998474},{"id":"https://openalex.org/C47701112","wikidata":"https://www.wikidata.org/wiki/Q735188","display_name":"Protein structure","level":2,"score":0.4554663300514221},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.44960078597068787},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.44053390622138977},{"id":"https://openalex.org/C200082930","wikidata":"https://www.wikidata.org/wiki/Q22327148","display_name":"Efflux","level":2,"score":0.4137415289878845},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.3543800711631775},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.3539189398288727},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.3527807593345642},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.30119603872299194},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.1900484263896942},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.09816402196884155}],"mesh":[{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004317","descriptor_name":"Doxorubicin","qualifier_ui":"Q000493","qualifier_name":"pharmacokinetics","is_major_topic":false},{"descriptor_ui":"D004317","descriptor_name":"Doxorubicin","qualifier_ui":"Q000493","qualifier_name":"pharmacokinetics","is_major_topic":false},{"descriptor_ui":"D004317","descriptor_name":"Doxorubicin","qualifier_ui":"Q000493","qualifier_name":"pharmacokinetics","is_major_topic":false},{"descriptor_ui":"D004317","descriptor_name":"Doxorubicin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004317","descriptor_name":"Doxorubicin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004317","descriptor_name":"Doxorubicin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004926","descriptor_name":"Escherichia coli","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004926","descriptor_name":"Escherichia coli","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004926","descriptor_name":"Escherichia coli","qualifier_ui":"Q000378","qualifier_name":"metabolism","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":"D027425","descriptor_name":"ATP-Binding Cassette, Sub-Family C Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D027425","descriptor_name":"Multidrug Resistance-Associated Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D027425","descriptor_name":"Multidrug Resistance-Associated Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D027425","descriptor_name":"ATP-Binding Cassette, Sub-Family C Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D027425","descriptor_name":"Multidrug Resistance-Associated Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D027425","descriptor_name":"Multidrug Resistance-Associated Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D029968","descriptor_name":"Escherichia coli Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D029968","descriptor_name":"Escherichia coli Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D029968","descriptor_name":"Escherichia coli Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D029968","descriptor_name":"Escherichia coli Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D029968","descriptor_name":"Escherichia coli Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D029968","descriptor_name":"Escherichia coli Proteins","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":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":7,"locations":[{"id":"doi:10.1371/journal.pcbi.1000806","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1000806","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1000806&type=printable","source":{"id":"https://openalex.org/S86033158","display_name":"PLoS Computational Biology","issn_l":"1553-734X","issn":["1553-734X","1553-7358"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315706","host_organization_name":"Public Library of Science","host_organization_lineage":["https://openalex.org/P4310315706"],"host_organization_lineage_names":["Public Library of Science"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLoS Computational Biology","raw_type":"journal-article"},{"id":"pmid:20548943","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/20548943","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":"PLoS computational biology","raw_type":null},{"id":"pmh:oai:iris.unica.it:11584/96605","is_oa":true,"landing_page_url":"http://hdl.handle.net/11584/96605","pdf_url":"http://hdl.handle.net/11584/96605","source":{"id":"https://openalex.org/S4377196293","display_name":"UNICA IRIS Institutional Research Information System (University of Cagliari)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I172446870","host_organization_name":"University of Cagliari","host_organization_lineage":["https://openalex.org/I172446870"],"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":"info:eu-repo/semantics/article"},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.354.3906","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.354.3906","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"ftp://ftp.ncbi.nlm.nih.gov/pub/pmc/6a/f0/PLoS_Comput_Biol_2010_Jun_10_6(6)_e1000806.tar.gz","raw_type":"text"},{"id":"pmh:oai:doaj.org/article:f09fe10093e74a379063b2e3610e2371","is_oa":true,"landing_page_url":"https://doaj.org/article/f09fe10093e74a379063b2e3610e2371","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"PLoS Computational Biology, Vol 6, Iss 6, p e1000806 (2010)","raw_type":"article"},{"id":"pmh:oai:figshare.com:article/143142","is_oa":true,"landing_page_url":"https://figshare.com/articles/Functional_Rotation_of_the_Transporter_AcrB_Insights_into_Drug_Extrusion_from_Simulations/143142","pdf_url":null,"source":{"id":"https://openalex.org/S4377196282","display_name":"Figshare","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210132348","host_organization_name":"Figshare (United Kingdom)","host_organization_lineage":["https://openalex.org/I4210132348"],"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":"","raw_type":"Dataset"},{"id":"pmh:oai:pubmedcentral.nih.gov:2883587","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/2883587","pdf_url":null,"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":"PLoS Comput Biol","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1371/journal.pcbi.1000806","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1000806","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1000806&type=printable","source":{"id":"https://openalex.org/S86033158","display_name":"PLoS Computational Biology","issn_l":"1553-734X","issn":["1553-734X","1553-7358"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315706","host_organization_name":"Public Library of Science","host_organization_lineage":["https://openalex.org/P4310315706"],"host_organization_lineage_names":["Public Library of Science"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLoS Computational Biology","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy","score":0.7099999785423279}],"awards":[],"funders":[{"id":"https://openalex.org/F4320320300","display_name":"European Commission","ror":"https://ror.org/00k4n6c32"},{"id":"https://openalex.org/F4320321873","display_name":"Ministero dell\u2019Istruzione, dell\u2019Universit\u00e0 e della Ricerca","ror":"https://ror.org/0166hxq48"},{"id":"https://openalex.org/F4320328633","display_name":"Jacobs University","ror":"https://ror.org/02yrs2n53"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2083669034.pdf","grobid_xml":"https://content.openalex.org/works/W2083669034.grobid-xml"},"referenced_works_count":53,"referenced_works":["https://openalex.org/W60335442","https://openalex.org/W1529130961","https://openalex.org/W1573080626","https://openalex.org/W1892148740","https://openalex.org/W1963623446","https://openalex.org/W1964509770","https://openalex.org/W1968759341","https://openalex.org/W1972432824","https://openalex.org/W1976499671","https://openalex.org/W1985400607","https://openalex.org/W1986264874","https://openalex.org/W1994089132","https://openalex.org/W2002767842","https://openalex.org/W2003186950","https://openalex.org/W2010438788","https://openalex.org/W2013714352","https://openalex.org/W2015654948","https://openalex.org/W2023472866","https://openalex.org/W2029667189","https://openalex.org/W2032054300","https://openalex.org/W2034979953","https://openalex.org/W2042669181","https://openalex.org/W2051405707","https://openalex.org/W2053628548","https://openalex.org/W2054823629","https://openalex.org/W2057905775","https://openalex.org/W2058952776","https://openalex.org/W2059933957","https://openalex.org/W2061804805","https://openalex.org/W2070196678","https://openalex.org/W2076469336","https://openalex.org/W2077815188","https://openalex.org/W2080255536","https://openalex.org/W2083821368","https://openalex.org/W2085032316","https://openalex.org/W2087318188","https://openalex.org/W2088095424","https://openalex.org/W2091765441","https://openalex.org/W2093381148","https://openalex.org/W2094203715","https://openalex.org/W2115202347","https://openalex.org/W2122510025","https://openalex.org/W2126161994","https://openalex.org/W2131256712","https://openalex.org/W2132067013","https://openalex.org/W2142318169","https://openalex.org/W2147993766","https://openalex.org/W2150093310","https://openalex.org/W2150981663","https://openalex.org/W2153601116","https://openalex.org/W2167509522","https://openalex.org/W2337120805","https://openalex.org/W4250528109"],"related_works":["https://openalex.org/W4294636674","https://openalex.org/W2501597952","https://openalex.org/W1971121351","https://openalex.org/W2278849149","https://openalex.org/W2901573124","https://openalex.org/W2602160643","https://openalex.org/W1995547459","https://openalex.org/W2418191988","https://openalex.org/W4224001527","https://openalex.org/W2999306174"],"abstract_inverted_index":{"The":[0,127],"tripartite":[1],"complex":[2],"AcrAB-TolC":[3],"is":[4,34,79],"the":[5,22,30,37,53,84,89,110,119,143,158,162,167,170,179,188,193,196,202,205,209,213,216,226,233,240],"major":[6],"efflux":[7],"system":[8],"in":[9,69],"Escherichia":[10],"coli.":[11],"It":[12],"extrudes":[13],"a":[14,66,74,132,184],"wide":[15],"spectrum":[16],"of":[17,21,40,55,83,113,118,146,155,187,195,201,215,228,242],"noxious":[18],"compounds":[19],"out":[20],"bacterium,":[23],"including":[24,129],"many":[25],"antibiotics.":[26],"Its":[27],"active":[28],"part,":[29],"homotrimeric":[31],"transporter":[32],"AcrB,":[33],"responsible":[35,191],"for":[36,178,192],"selective":[38],"binding":[39,163,189,206],"substrates":[41,56,121],"and":[42,50,91,165,208,235],"energy":[43],"transduction.":[44],"Based":[45],"on":[46,239],"available":[47],"crystal":[48],"structures":[49],"biochemical":[51],"data,":[52],"transport":[54,182],"by":[57],"AcrB":[58,114],"has":[59],"been":[60,136],"proposed":[61,180],"to":[62,94,138,169,224,236],"take":[63],"place":[64],"via":[65],"functional":[67,111],"rotation,":[68],"which":[70],"each":[71],"monomer":[72],"assumes":[73],"particular":[75],"conformation.":[76],"However,":[77],"there":[78],"no":[80],"molecular-level":[81],"description":[82],"conformational":[85,156],"changes":[86],"associated":[87],"with":[88],"rotation":[90,112],"their":[92],"connection":[93],"drug":[95],"extrusion.":[96],"To":[97],"obtain":[98],"insights":[99],"thereon,":[100],"we":[101,174],"have":[102,135],"performed":[103],"extensive":[104],"targeted":[105],"molecular":[106],"dynamics":[107],"simulations":[108],"mimicking":[109],"containing":[115],"doxorubicin,":[116],"one":[117,223],"two":[120],"that":[122],"were":[123],"co-crystallized":[124],"so":[125],"far.":[126],"simulations,":[128],"almost":[130],"half":[131],"million":[133],"atoms,":[134],"used":[137],"test":[139],"several":[140],"hypotheses":[141],"concerning":[142],"structure-dynamics-function":[144],"relationship":[145],"this":[147],"transporter.":[148],"Our":[149],"results":[150],"indicate":[151],"that,":[152],"upon":[153],"induction":[154],"changes,":[157],"substrate":[159],"detaches":[160],"from":[161],"pocket":[164,207],"approaches":[166],"gate":[168,210],"central":[171],"funnel.":[172],"Furthermore,":[173],"provide":[175],"strong":[176],"evidence":[177],"peristaltic":[181],"involving":[183],"zipper-like":[185],"closure":[186],"pocket,":[190],"displacement":[194,214],"drug.":[197,217],"A":[198],"concerted":[199],"opening":[200],"channel":[203],"between":[204],"further":[211],"favors":[212],"This":[218],"microscopically":[219],"well-funded":[220],"information":[221],"allows":[222],"identify":[225],"role":[227],"specific":[229],"amino":[230],"acids":[231],"during":[232],"transitions":[234],"shed":[237],"light":[238],"functioning":[241],"AcrB.":[243]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":5},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":8},{"year":2020,"cited_by_count":5},{"year":2019,"cited_by_count":4},{"year":2018,"cited_by_count":7},{"year":2017,"cited_by_count":5},{"year":2016,"cited_by_count":6},{"year":2015,"cited_by_count":11},{"year":2014,"cited_by_count":10},{"year":2013,"cited_by_count":10},{"year":2012,"cited_by_count":8}],"updated_date":"2026-05-12T08:28:47.272897","created_date":"2025-10-10T00:00:00"}