{"id":"https://openalex.org/W4387569393","doi":"https://doi.org/10.1021/acs.jcim.3c00805","title":"Activation/Deactivation Free-Energy Profiles for the \u03b2<sub>2</sub>-Adrenergic Receptor: Ligand Modes of Action","display_name":"Activation/Deactivation Free-Energy Profiles for the \u03b2<sub>2</sub>-Adrenergic Receptor: Ligand Modes of Action","publication_year":2023,"publication_date":"2023-10-12","ids":{"openalex":"https://openalex.org/W4387569393","doi":"https://doi.org/10.1021/acs.jcim.3c00805","pmid":"https://pubmed.ncbi.nlm.nih.gov/37824365"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.3c00805","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00805","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":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5101422702","display_name":"Jacqueline C. Calder\u00f3n","orcid":"https://orcid.org/0000-0002-1505-0102"},"institutions":[{"id":"https://openalex.org/I181369854","display_name":"Friedrich-Alexander-Universit\u00e4t Erlangen-N\u00fcrnberg","ror":"https://ror.org/00f7hpc57","country_code":"DE","type":"education","lineage":["https://openalex.org/I181369854"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Jacqueline C. Calder\u00f3n","raw_affiliation_strings":["Computer-Chemistry-Center, Department of Chemistry and Pharmacy, Friedrich-Alexander-University Erlangen-Nuernberg, Naegelsbachstra\u00dfe 25, 91052 Erlangen, Germany"],"affiliations":[{"raw_affiliation_string":"Computer-Chemistry-Center, Department of Chemistry and Pharmacy, Friedrich-Alexander-University Erlangen-Nuernberg, Naegelsbachstra\u00dfe 25, 91052 Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5053816332","display_name":"Passainte Ibrahim","orcid":null},"institutions":[{"id":"https://openalex.org/I926574661","display_name":"Leipzig University","ror":"https://ror.org/03s7gtk40","country_code":"DE","type":"education","lineage":["https://openalex.org/I926574661"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Passainte Ibrahim","raw_affiliation_strings":["Institute of Medical Physics and Biophysics, Faculty of Medicine, University of Leipzig, 04109 Leipzig, Germany"],"affiliations":[{"raw_affiliation_string":"Institute of Medical Physics and Biophysics, Faculty of Medicine, University of Leipzig, 04109 Leipzig, Germany","institution_ids":["https://openalex.org/I926574661"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084568257","display_name":"Dorothea Gobbo","orcid":"https://orcid.org/0000-0001-9102-710X"},"institutions":[{"id":"https://openalex.org/I114457229","display_name":"University of Geneva","ror":"https://ror.org/01swzsf04","country_code":"CH","type":"education","lineage":["https://openalex.org/I114457229"]},{"id":"https://openalex.org/I173439891","display_name":"HES-SO University of Applied Sciences and Arts Western Switzerland","ror":"https://ror.org/01xkakk17","country_code":"CH","type":"education","lineage":["https://openalex.org/I173439891"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Dorothea Gobbo","raw_affiliation_strings":["Institute of Pharmaceutical Sciences of Western Switzerland, CH1206 Geneva, Switzerland","Pharmaceutical Sciences, University of Geneva, CH1206 Geneva, Switzerland"],"affiliations":[{"raw_affiliation_string":"Institute of Pharmaceutical Sciences of Western Switzerland, CH1206 Geneva, Switzerland","institution_ids":["https://openalex.org/I173439891"]},{"raw_affiliation_string":"Pharmaceutical Sciences, University of Geneva, CH1206 Geneva, Switzerland","institution_ids":["https://openalex.org/I114457229"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5023053470","display_name":"Francesco Luigi Gervasio","orcid":"https://orcid.org/0000-0003-4831-5039"},"institutions":[{"id":"https://openalex.org/I114457229","display_name":"University of Geneva","ror":"https://ror.org/01swzsf04","country_code":"CH","type":"education","lineage":["https://openalex.org/I114457229"]},{"id":"https://openalex.org/I12708293","display_name":"SIB Swiss Institute of Bioinformatics","ror":"https://ror.org/002n09z45","country_code":"CH","type":"nonprofit","lineage":["https://openalex.org/I12708293"]},{"id":"https://openalex.org/I173439891","display_name":"HES-SO University of Applied Sciences and Arts Western Switzerland","ror":"https://ror.org/01xkakk17","country_code":"CH","type":"education","lineage":["https://openalex.org/I173439891"]},{"id":"https://openalex.org/I45129253","display_name":"University College London","ror":"https://ror.org/02jx3x895","country_code":"GB","type":"education","lineage":["https://openalex.org/I124357947","https://openalex.org/I45129253"]}],"countries":["CH","GB"],"is_corresponding":true,"raw_author_name":"Francesco Luigi Gervasio","raw_affiliation_strings":["Chemistry Department, University College London, WC1H 0AJ London, United Kingdom","Institute of Pharmaceutical Sciences of Western Switzerland, CH1206 Geneva, Switzerland","Pharmaceutical Sciences, University of Geneva, CH1206 Geneva, Switzerland","Swiss Bioinformatics Institute, CH1206 Geneva, Switzerland"],"affiliations":[{"raw_affiliation_string":"Chemistry Department, University College London, WC1H 0AJ London, United Kingdom","institution_ids":["https://openalex.org/I45129253"]},{"raw_affiliation_string":"Institute of Pharmaceutical Sciences of Western Switzerland, CH1206 Geneva, Switzerland","institution_ids":["https://openalex.org/I173439891"]},{"raw_affiliation_string":"Pharmaceutical Sciences, University of Geneva, CH1206 Geneva, Switzerland","institution_ids":["https://openalex.org/I114457229"]},{"raw_affiliation_string":"Swiss Bioinformatics Institute, CH1206 Geneva, Switzerland","institution_ids":["https://openalex.org/I12708293"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5017203543","display_name":"Timothy Clark","orcid":"https://orcid.org/0000-0001-7931-4659"},"institutions":[{"id":"https://openalex.org/I181369854","display_name":"Friedrich-Alexander-Universit\u00e4t Erlangen-N\u00fcrnberg","ror":"https://ror.org/00f7hpc57","country_code":"DE","type":"education","lineage":["https://openalex.org/I181369854"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Timothy Clark","raw_affiliation_strings":["Computer-Chemistry-Center, Department of Chemistry and Pharmacy, Friedrich-Alexander-University Erlangen-Nuernberg, Naegelsbachstra\u00dfe 25, 91052 Erlangen, Germany"],"affiliations":[{"raw_affiliation_string":"Computer-Chemistry-Center, Department of Chemistry and Pharmacy, Friedrich-Alexander-University Erlangen-Nuernberg, Naegelsbachstra\u00dfe 25, 91052 Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5017203543","https://openalex.org/A5023053470"],"corresponding_institution_ids":["https://openalex.org/I114457229","https://openalex.org/I12708293","https://openalex.org/I173439891","https://openalex.org/I181369854","https://openalex.org/I45129253"],"apc_list":null,"apc_paid":null,"fwci":1.3677,"has_fulltext":false,"cited_by_count":9,"citation_normalized_percentile":{"value":0.81402795,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"63","issue":"20","first_page":"6332","last_page":"6343"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11178","display_name":"Receptor Mechanisms and Signaling","score":1.0,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T11178","display_name":"Receptor Mechanisms and Signaling","score":1.0,"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/T13338","display_name":"Pharmacological Effects and Assays","score":0.9991000294685364,"subfield":{"id":"https://openalex.org/subfields/1103","display_name":"Animal Science and Zoology"},"field":{"id":"https://openalex.org/fields/11","display_name":"Agricultural and Biological Sciences"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10683","display_name":"Mass Spectrometry Techniques and Applications","score":0.9977999925613403,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6540676355361938},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.6393777132034302},{"id":"https://openalex.org/keywords/g-protein-coupled-receptor","display_name":"G protein-coupled receptor","score":0.6166430115699768},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.5976361036300659},{"id":"https://openalex.org/keywords/intrinsic-activity","display_name":"Intrinsic activity","score":0.5209782719612122},{"id":"https://openalex.org/keywords/biophysics","display_name":"Biophysics","score":0.519351601600647},{"id":"https://openalex.org/keywords/partial-agonist","display_name":"Partial agonist","score":0.5076876878738403},{"id":"https://openalex.org/keywords/protein-subunit","display_name":"Protein subunit","score":0.47281208634376526},{"id":"https://openalex.org/keywords/agonist","display_name":"Agonist","score":0.45938923954963684},{"id":"https://openalex.org/keywords/ternary-operation","display_name":"Ternary operation","score":0.4553632140159607},{"id":"https://openalex.org/keywords/mechanism-of-action","display_name":"Mechanism of action","score":0.43432819843292236},{"id":"https://openalex.org/keywords/allosteric-regulation","display_name":"Allosteric regulation","score":0.41706836223602295},{"id":"https://openalex.org/keywords/g-protein","display_name":"G protein","score":0.4156125485897064},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.40371862053871155},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.27291139960289},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.16909492015838623}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6540676355361938},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.6393777132034302},{"id":"https://openalex.org/C135285700","wikidata":"https://www.wikidata.org/wiki/Q38173","display_name":"G protein-coupled receptor","level":3,"score":0.6166430115699768},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.5976361036300659},{"id":"https://openalex.org/C38533456","wikidata":"https://www.wikidata.org/wiki/Q1671589","display_name":"Intrinsic activity","level":4,"score":0.5209782719612122},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.519351601600647},{"id":"https://openalex.org/C58732023","wikidata":"https://www.wikidata.org/wiki/Q770260","display_name":"Partial agonist","level":4,"score":0.5076876878738403},{"id":"https://openalex.org/C104292427","wikidata":"https://www.wikidata.org/wiki/Q899781","display_name":"Protein subunit","level":3,"score":0.47281208634376526},{"id":"https://openalex.org/C2778938600","wikidata":"https://www.wikidata.org/wiki/Q389934","display_name":"Agonist","level":3,"score":0.45938923954963684},{"id":"https://openalex.org/C64452783","wikidata":"https://www.wikidata.org/wiki/Q1524945","display_name":"Ternary operation","level":2,"score":0.4553632140159607},{"id":"https://openalex.org/C2776120743","wikidata":"https://www.wikidata.org/wiki/Q3271540","display_name":"Mechanism of action","level":3,"score":0.43432819843292236},{"id":"https://openalex.org/C166342909","wikidata":"https://www.wikidata.org/wiki/Q845326","display_name":"Allosteric regulation","level":3,"score":0.41706836223602295},{"id":"https://openalex.org/C80631254","wikidata":"https://www.wikidata.org/wiki/Q407438","display_name":"G protein","level":3,"score":0.4156125485897064},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.40371862053871155},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.27291139960289},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.16909492015838623},{"id":"https://openalex.org/C202751555","wikidata":"https://www.wikidata.org/wiki/Q221681","display_name":"In vitro","level":2,"score":0.0},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000420","descriptor_name":"Albuterol","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000420","descriptor_name":"Albuterol","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000420","descriptor_name":"Albuterol","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000420","descriptor_name":"Albuterol","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000420","descriptor_name":"Albuterol","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000420","descriptor_name":"Albuterol","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"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":"D015398","descriptor_name":"Signal Transduction","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015398","descriptor_name":"Signal Transduction","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015398","descriptor_name":"Signal Transduction","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D018343","descriptor_name":"Receptors, Adrenergic, beta-2","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D018343","descriptor_name":"Receptors, Adrenergic, beta-2","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D018343","descriptor_name":"Receptors, Adrenergic, beta-2","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D019204","descriptor_name":"GTP-Binding Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D019204","descriptor_name":"GTP-Binding Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D019204","descriptor_name":"GTP-Binding Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.3c00805","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00805","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:37824365","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/37824365","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":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","score":0.7599999904632568,"display_name":"Affordable and clean energy"}],"awards":[{"id":"https://openalex.org/G2054606109","display_name":null,"funder_award_id":"200021_204795","funder_id":"https://openalex.org/F4320327931","funder_display_name":"Innosuisse - Schweizerische Agentur f\u00fcr Innovationsf\u00f6rderung"},{"id":"https://openalex.org/G4522325916","display_name":null,"funder_award_id":"200021_204795","funder_id":"https://openalex.org/F4320320924","funder_display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung"},{"id":"https://openalex.org/G4586938675","display_name":null,"funder_award_id":"40B2-0_203628","funder_id":"https://openalex.org/F4320320924","funder_display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung"},{"id":"https://openalex.org/G7017681898","display_name":null,"funder_award_id":"40B2-0_203628","funder_id":"https://openalex.org/F4320327931","funder_display_name":"Innosuisse - Schweizerische Agentur f\u00fcr Innovationsf\u00f6rderung"}],"funders":[{"id":"https://openalex.org/F4320320924","display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung","ror":"https://ror.org/00yjd3n13"},{"id":"https://openalex.org/F4320327931","display_name":"Innosuisse - Schweizerische Agentur f\u00fcr Innovationsf\u00f6rderung","ror":"https://ror.org/05a2bhn71"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":68,"referenced_works":["https://openalex.org/W1503765703","https://openalex.org/W1581548318","https://openalex.org/W1633206839","https://openalex.org/W1962808243","https://openalex.org/W1970006678","https://openalex.org/W1971992402","https://openalex.org/W1972562997","https://openalex.org/W1974365812","https://openalex.org/W1981956283","https://openalex.org/W1997340548","https://openalex.org/W2001302355","https://openalex.org/W2003620627","https://openalex.org/W2006824774","https://openalex.org/W2010829954","https://openalex.org/W2015627491","https://openalex.org/W2020601776","https://openalex.org/W2023724239","https://openalex.org/W2029186981","https://openalex.org/W2053549636","https://openalex.org/W2060874643","https://openalex.org/W2065424661","https://openalex.org/W2069122260","https://openalex.org/W2073410694","https://openalex.org/W2078108096","https://openalex.org/W2081645999","https://openalex.org/W2085381168","https://openalex.org/W2093096100","https://openalex.org/W2102459914","https://openalex.org/W2104477830","https://openalex.org/W2116803443","https://openalex.org/W2126474446","https://openalex.org/W2127739127","https://openalex.org/W2136009931","https://openalex.org/W2144799280","https://openalex.org/W2159718916","https://openalex.org/W2162109316","https://openalex.org/W2163674202","https://openalex.org/W2166351650","https://openalex.org/W2167857702","https://openalex.org/W2168007598","https://openalex.org/W2168966210","https://openalex.org/W2316259871","https://openalex.org/W2530696470","https://openalex.org/W2601129717","https://openalex.org/W2607459644","https://openalex.org/W2609589855","https://openalex.org/W2769297176","https://openalex.org/W2809303314","https://openalex.org/W2894281819","https://openalex.org/W2897059447","https://openalex.org/W2913741581","https://openalex.org/W2968426314","https://openalex.org/W2970224096","https://openalex.org/W2982229942","https://openalex.org/W2998756805","https://openalex.org/W3003965164","https://openalex.org/W3022929731","https://openalex.org/W3032032492","https://openalex.org/W3036901602","https://openalex.org/W3040685501","https://openalex.org/W3091624575","https://openalex.org/W3108717119","https://openalex.org/W3110137902","https://openalex.org/W3121996554","https://openalex.org/W3132063904","https://openalex.org/W3173945099","https://openalex.org/W4309660593","https://openalex.org/W4376108256"],"related_works":["https://openalex.org/W2042506374","https://openalex.org/W3177026368","https://openalex.org/W2463376118","https://openalex.org/W2146699663","https://openalex.org/W2934153478","https://openalex.org/W4285505034","https://openalex.org/W3144022218","https://openalex.org/W2135507822","https://openalex.org/W3192014634","https://openalex.org/W2060878331"],"abstract_inverted_index":{"We":[0],"use":[1],"enhanced-sampling":[2],"simulations":[3,83],"with":[4,22,54,114],"an":[5,85,123],"effective":[6],"collective":[7],"variable":[8],"to":[9,121],"study":[10],"the":[11,14,18,31,64,70,77,82,102,106,111],"activation":[12,71,78],"of":[13,20,66,88,90],"\u03b2<sub>2</sub>-adrenergic":[15],"receptor":[16,34,42,132],"in":[17,76,101,110,116,138],"presence":[19],"ligands":[21],"different":[23],"efficacy.":[24],"The":[25,48],"free-energy":[26],"profiles":[27],"are":[28,50,119],"computed":[29],"for":[30],"ligand-free":[32],"(<i>apo</i>)":[33],"and":[35,41,45,73,96,131],"binary":[36,103],"(<i>apo</i>-receptor":[37],"+":[38,43],"G-protein":[39,129],"\u03b1-subunit":[40],"ligand)":[44],"ternary":[46],"complexes.":[47],"results":[49],"not":[51],"only":[52],"compatible":[53],"available":[55],"experiments":[56],"but":[57],"also":[58],"allow":[59],"unprecedented":[60],"structural":[61],"insight":[62],"into":[63],"nature":[65],"GPCR":[67],"conformations":[68],"along":[69],"pathway":[72],"their":[74],"role":[75,137],"mechanism.":[79],"In":[80],"particular,":[81],"reveal":[84],"unexpected":[86],"mode":[87],"action":[89],"partial":[91],"agonists":[92],"such":[93],"as":[94],"salmeterol":[95],"salbutamol":[97],"that":[98,127],"arises":[99],"already":[100],"complex":[104],"without":[105],"G-protein.":[107],"Specific":[108],"differences":[109],"polar":[112],"interactions":[113],"residues":[115],"TM5,":[117],"which":[118],"required":[120],"stabilize":[122],"optimal":[124],"TM6":[125],"conformation":[126],"facilitates":[128],"binding":[130],"activation,":[133],"play":[134],"a":[135],"major":[136],"differentiating":[139],"them":[140],"from":[141],"full":[142],"agonists.":[143]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1}],"updated_date":"2026-04-12T07:58:50.170612","created_date":"2025-10-10T00:00:00"}