{"id":"https://openalex.org/W4290949616","doi":"https://doi.org/10.1021/acs.jcim.2c00735","title":"QM/MM Well-Tempered Metadynamics Study of the Mechanism of XBP1 mRNA Cleavage by Inositol Requiring Enzyme 1\u03b1 RNase","display_name":"QM/MM Well-Tempered Metadynamics Study of the Mechanism of XBP1 mRNA Cleavage by Inositol Requiring Enzyme 1\u03b1 RNase","publication_year":2022,"publication_date":"2022-08-12","ids":{"openalex":"https://openalex.org/W4290949616","doi":"https://doi.org/10.1021/acs.jcim.2c00735","pmid":"https://pubmed.ncbi.nlm.nih.gov/35960929"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.2c00735","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00735","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1021/acs.jcim.2c00735","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5015884034","display_name":"Sayyed Jalil Mahdizadeh","orcid":"https://orcid.org/0000-0002-4844-6234"},"institutions":[{"id":"https://openalex.org/I881427289","display_name":"University of Gothenburg","ror":"https://ror.org/01tm6cn81","country_code":"SE","type":"education","lineage":["https://openalex.org/I881427289"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Sayyed Jalil Mahdizadeh","raw_affiliation_strings":["Department of Chemistry and Molecular Biology, University of Gothenburg, 405 30 G\u00f6teborg, Sweden"],"raw_orcid":"https://orcid.org/0000-0002-4844-6234","affiliations":[{"raw_affiliation_string":"Department of Chemistry and Molecular Biology, University of Gothenburg, 405 30 G\u00f6teborg, Sweden","institution_ids":["https://openalex.org/I881427289"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058166880","display_name":"Emil P\u00e5lsson","orcid":null},"institutions":[{"id":"https://openalex.org/I881427289","display_name":"University of Gothenburg","ror":"https://ror.org/01tm6cn81","country_code":"SE","type":"education","lineage":["https://openalex.org/I881427289"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Emil P\u00e5lsson","raw_affiliation_strings":["Department of Chemistry and Molecular Biology, University of Gothenburg, 405 30 G\u00f6teborg, Sweden"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Molecular Biology, University of Gothenburg, 405 30 G\u00f6teborg, Sweden","institution_ids":["https://openalex.org/I881427289"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069678034","display_name":"Antonio Carlesso","orcid":"https://orcid.org/0000-0002-8318-7784"},"institutions":[{"id":"https://openalex.org/I57201433","display_name":"Universit\u00e0 della Svizzera italiana","ror":"https://ror.org/03c4atk17","country_code":"CH","type":"education","lineage":["https://openalex.org/I57201433"]},{"id":"https://openalex.org/I881427289","display_name":"University of Gothenburg","ror":"https://ror.org/01tm6cn81","country_code":"SE","type":"education","lineage":["https://openalex.org/I881427289"]}],"countries":["CH","SE"],"is_corresponding":false,"raw_author_name":"Antonio Carlesso","raw_affiliation_strings":["Department of Chemistry and Molecular Biology, University of Gothenburg, 405 30 G\u00f6teborg, Sweden","Department of Pharmacology, Sahlgrenska Academy, University of Gothenburg, 405 30 G\u00f6teborg, Sweden","Faculty of Biomedical Sciences, Euler Institute, Universit\u00e0 della Svizzera Italiana (USI),, Lugano 6904, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Molecular Biology, University of Gothenburg, 405 30 G\u00f6teborg, Sweden","institution_ids":["https://openalex.org/I881427289"]},{"raw_affiliation_string":"Department of Pharmacology, Sahlgrenska Academy, University of Gothenburg, 405 30 G\u00f6teborg, Sweden","institution_ids":["https://openalex.org/I881427289"]},{"raw_affiliation_string":"Faculty of Biomedical Sciences, Euler Institute, Universit\u00e0 della Svizzera Italiana (USI),, Lugano 6904, Switzerland","institution_ids":["https://openalex.org/I57201433"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5061057486","display_name":"\u00c9ric Chevet","orcid":"https://orcid.org/0000-0001-5855-4522"},"institutions":[{"id":"https://openalex.org/I154526488","display_name":"Inserm","ror":"https://ror.org/02vjkv261","country_code":"FR","type":"government","lineage":["https://openalex.org/I154526488"]},{"id":"https://openalex.org/I4210090689","display_name":"Oncogenesis Stress Signaling","ror":"https://ror.org/00bf6bf92","country_code":"FR","type":"facility","lineage":["https://openalex.org/I154526488","https://openalex.org/I4210090689","https://openalex.org/I4210110881","https://openalex.org/I56067802"]},{"id":"https://openalex.org/I4210110881","display_name":"Centre Eug\u00e8ne Marquis","ror":"https://ror.org/01yezas83","country_code":"FR","type":"facility","lineage":["https://openalex.org/I4210110881"]},{"id":"https://openalex.org/I56067802","display_name":"Universit\u00e9 de Rennes","ror":"https://ror.org/015m7wh34","country_code":"FR","type":"education","lineage":["https://openalex.org/I56067802"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Eric Chevet","raw_affiliation_strings":["Centre Eug\u00e8ne Marquis, 35000 Rennes, France","INSERM U1242, University of Rennes 1, 35000 Rennes, France"],"raw_orcid":"https://orcid.org/0000-0001-5855-4522","affiliations":[{"raw_affiliation_string":"Centre Eug\u00e8ne Marquis, 35000 Rennes, France","institution_ids":["https://openalex.org/I4210110881"]},{"raw_affiliation_string":"INSERM U1242, University of Rennes 1, 35000 Rennes, France","institution_ids":["https://openalex.org/I4210090689","https://openalex.org/I56067802","https://openalex.org/I154526488"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5001315059","display_name":"Leif A. Eriksson","orcid":"https://orcid.org/0000-0001-5654-3109"},"institutions":[{"id":"https://openalex.org/I881427289","display_name":"University of Gothenburg","ror":"https://ror.org/01tm6cn81","country_code":"SE","type":"education","lineage":["https://openalex.org/I881427289"]}],"countries":["SE"],"is_corresponding":true,"raw_author_name":"Leif A. Eriksson","raw_affiliation_strings":["Department of Chemistry and Molecular Biology, University of Gothenburg, 405 30 G\u00f6teborg, Sweden"],"raw_orcid":"https://orcid.org/0000-0001-5654-3109","affiliations":[{"raw_affiliation_string":"Department of Chemistry and Molecular Biology, University of Gothenburg, 405 30 G\u00f6teborg, Sweden","institution_ids":["https://openalex.org/I881427289"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5001315059"],"corresponding_institution_ids":["https://openalex.org/I881427289"],"apc_list":null,"apc_paid":null,"fwci":1.0478,"has_fulltext":false,"cited_by_count":10,"citation_normalized_percentile":{"value":0.72152598,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":98},"biblio":{"volume":"62","issue":"17","first_page":"4247","last_page":"4260"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11150","display_name":"Endoplasmic Reticulum Stress and Disease","score":0.9987999796867371,"subfield":{"id":"https://openalex.org/subfields/1307","display_name":"Cell 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/T11150","display_name":"Endoplasmic Reticulum Stress and Disease","score":0.9987999796867371,"subfield":{"id":"https://openalex.org/subfields/1307","display_name":"Cell 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/T10521","display_name":"RNA and protein synthesis mechanisms","score":0.9930999875068665,"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/T10303","display_name":"Photosynthetic Processes and Mechanisms","score":0.9782999753952026,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/metadynamics","display_name":"Metadynamics","score":0.8110451698303223},{"id":"https://openalex.org/keywords/rnase-p","display_name":"RNase P","score":0.6168046593666077},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5809962153434753},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.5753130912780762},{"id":"https://openalex.org/keywords/cleavage","display_name":"Cleavage (geology)","score":0.5645313262939453},{"id":"https://openalex.org/keywords/mechanism","display_name":"Mechanism (biology)","score":0.5282884240150452},{"id":"https://openalex.org/keywords/rnase-h","display_name":"RNase H","score":0.44444727897644043},{"id":"https://openalex.org/keywords/messenger-rna","display_name":"Messenger RNA","score":0.44030874967575073},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.4202333688735962},{"id":"https://openalex.org/keywords/inositol","display_name":"Inositol","score":0.4179510772228241},{"id":"https://openalex.org/keywords/biophysics","display_name":"Biophysics","score":0.34124070405960083},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.23081442713737488},{"id":"https://openalex.org/keywords/rna","display_name":"RNA","score":0.19103822112083435},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.11050939559936523},{"id":"https://openalex.org/keywords/gene","display_name":"Gene","score":0.10953056812286377},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.10148215293884277},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.08613422513008118},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.07095101475715637}],"concepts":[{"id":"https://openalex.org/C62752575","wikidata":"https://www.wikidata.org/wiki/Q6822487","display_name":"Metadynamics","level":3,"score":0.8110451698303223},{"id":"https://openalex.org/C10879258","wikidata":"https://www.wikidata.org/wiki/Q76826611","display_name":"RNase P","level":4,"score":0.6168046593666077},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5809962153434753},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.5753130912780762},{"id":"https://openalex.org/C175156509","wikidata":"https://www.wikidata.org/wiki/Q1990218","display_name":"Cleavage (geology)","level":3,"score":0.5645313262939453},{"id":"https://openalex.org/C89611455","wikidata":"https://www.wikidata.org/wiki/Q6804646","display_name":"Mechanism (biology)","level":2,"score":0.5282884240150452},{"id":"https://openalex.org/C69766542","wikidata":"https://www.wikidata.org/wiki/Q3430179","display_name":"RNase H","level":5,"score":0.44444727897644043},{"id":"https://openalex.org/C105580179","wikidata":"https://www.wikidata.org/wiki/Q188928","display_name":"Messenger RNA","level":3,"score":0.44030874967575073},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.4202333688735962},{"id":"https://openalex.org/C2777427919","wikidata":"https://www.wikidata.org/wiki/Q407997","display_name":"Inositol","level":3,"score":0.4179510772228241},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.34124070405960083},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.23081442713737488},{"id":"https://openalex.org/C67705224","wikidata":"https://www.wikidata.org/wiki/Q11053","display_name":"RNA","level":3,"score":0.19103822112083435},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.11050939559936523},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.10953056812286377},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.10148215293884277},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.08613422513008118},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.07095101475715637},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0},{"id":"https://openalex.org/C43369102","wikidata":"https://www.wikidata.org/wiki/Q2307625","display_name":"Fracture (geology)","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D004722","descriptor_name":"Endoribonucleases","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D004722","descriptor_name":"Endoribonucleases","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D004722","descriptor_name":"Endoribonucleases","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D007294","descriptor_name":"Inositol","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D007294","descriptor_name":"Inositol","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D007294","descriptor_name":"Inositol","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012260","descriptor_name":"Ribonucleases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D012260","descriptor_name":"Ribonucleases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D012260","descriptor_name":"Ribonucleases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D012333","descriptor_name":"RNA, Messenger","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D012333","descriptor_name":"RNA, Messenger","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D012333","descriptor_name":"RNA, Messenger","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D017346","descriptor_name":"Protein Serine-Threonine Kinases","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D017346","descriptor_name":"Protein Serine-Threonine Kinases","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D017346","descriptor_name":"Protein Serine-Threonine Kinases","qualifier_ui":"Q000235","qualifier_name":"genetics","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":4,"locations":[{"id":"doi:10.1021/acs.jcim.2c00735","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00735","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:35960929","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/35960929","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:HAL:hal-03775441v1","is_oa":true,"landing_page_url":"https://hal.science/hal-03775441","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL (Le Centre pour la Communication Scientifique Directe)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1294671590","host_organization_name":"Centre National de la Recherche Scientifique","host_organization_lineage":["https://openalex.org/I1294671590"],"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":"Journal of Chemical Information and Modeling, 2022, 62 (17), pp.4247-4260. ⟨10.1021/acs.jcim.2c00735⟩","raw_type":"Journal articles"},{"id":"pmh:oai:pubmedcentral.nih.gov:9472280","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/9472280","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":"J Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.2c00735","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00735","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","score":0.7799999713897705,"display_name":"Affordable and clean energy"}],"awards":[{"id":"https://openalex.org/G1364868472","display_name":null,"funder_award_id":"2018-05973","funder_id":"https://openalex.org/F4320322581","funder_display_name":"Vetenskapsr\u00e5det"},{"id":"https://openalex.org/G3321450376","display_name":null,"funder_award_id":"05973","funder_id":"https://openalex.org/F4320322581","funder_display_name":"Vetenskapsr\u00e5det"},{"id":"https://openalex.org/G3631573628","display_name":null,"funder_award_id":"2018-05973","funder_id":"https://openalex.org/F4320321040","funder_display_name":"National Science Council"},{"id":"https://openalex.org/G3734935777","display_name":null,"funder_award_id":"21-1447-Pj","funder_id":"https://openalex.org/F4320321491","funder_display_name":"Cancerfonden"},{"id":"https://openalex.org/G4098624764","display_name":null,"funder_award_id":"2019-3684","funder_id":"https://openalex.org/F4320322581","funder_display_name":"Vetenskapsr\u00e5det"},{"id":"https://openalex.org/G4527518666","display_name":null,"funder_award_id":"2019-02205","funder_id":"https://openalex.org/F4320321030","funder_display_name":"VINNOVA"},{"id":"https://openalex.org/G4572525476","display_name":null,"funder_award_id":"grant agreement no. 2018-05973","funder_id":"https://openalex.org/F4320322581","funder_display_name":"Vetenskapsr\u00e5det"},{"id":"https://openalex.org/G6569737522","display_name":null,"funder_award_id":"21-1447-Pj","funder_id":"https://openalex.org/F4320313607","funder_display_name":"Swedish Cancer Foundation"},{"id":"https://openalex.org/G712881263","display_name":null,"funder_award_id":"2018-","funder_id":"https://openalex.org/F4320322581","funder_display_name":"Vetenskapsr\u00e5det"},{"id":"https://openalex.org/G7790338767","display_name":null,"funder_award_id":"U1242","funder_id":"https://openalex.org/F4320320893","funder_display_name":"Institut National de la Sant\u00e9 et de la Recherche M\u00e9dicale"},{"id":"https://openalex.org/G893917011","display_name":null,"funder_award_id":"no. 2018-05973","funder_id":"https://openalex.org/F4320322581","funder_display_name":"Vetenskapsr\u00e5det"}],"funders":[{"id":"https://openalex.org/F4320313607","display_name":"Swedish Cancer Foundation","ror":null},{"id":"https://openalex.org/F4320320893","display_name":"Institut National de la Sant\u00e9 et de la Recherche M\u00e9dicale","ror":"https://ror.org/02vjkv261"},{"id":"https://openalex.org/F4320321030","display_name":"VINNOVA","ror":"https://ror.org/01kd5m353"},{"id":"https://openalex.org/F4320321040","display_name":"National Science Council","ror":"https://ror.org/02kv4zf79"},{"id":"https://openalex.org/F4320321491","display_name":"Cancerfonden","ror":"https://ror.org/0527jb766"},{"id":"https://openalex.org/F4320322581","display_name":"Vetenskapsr\u00e5det","ror":"https://ror.org/03zttf063"},{"id":"https://openalex.org/F4320323421","display_name":"G\u00f6teborgs Universitet","ror":"https://ror.org/01tm6cn81"},{"id":"https://openalex.org/F4320335047","display_name":"Sahlgrenska Akademin","ror":"https://ror.org/01tm6cn81"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":82,"referenced_works":["https://openalex.org/W83927685","https://openalex.org/W1546139069","https://openalex.org/W1600315463","https://openalex.org/W1608680456","https://openalex.org/W1774712189","https://openalex.org/W1810694562","https://openalex.org/W1963995042","https://openalex.org/W1964184380","https://openalex.org/W1965378620","https://openalex.org/W1974295991","https://openalex.org/W1974667766","https://openalex.org/W1976499671","https://openalex.org/W1983115644","https://openalex.org/W1986290768","https://openalex.org/W1986986500","https://openalex.org/W2005126631","https://openalex.org/W2016790525","https://openalex.org/W2028875836","https://openalex.org/W2029787080","https://openalex.org/W2031168104","https://openalex.org/W2034704893","https://openalex.org/W2035092698","https://openalex.org/W2035687084","https://openalex.org/W2038135746","https://openalex.org/W2042294920","https://openalex.org/W2057477511","https://openalex.org/W2065838297","https://openalex.org/W2067018477","https://openalex.org/W2067174909","https://openalex.org/W2073295308","https://openalex.org/W2073685932","https://openalex.org/W2081046982","https://openalex.org/W2086634221","https://openalex.org/W2087670757","https://openalex.org/W2089767384","https://openalex.org/W2096747776","https://openalex.org/W2106140689","https://openalex.org/W2106383417","https://openalex.org/W2118022632","https://openalex.org/W2129153475","https://openalex.org/W2129556489","https://openalex.org/W2131080492","https://openalex.org/W2132629607","https://openalex.org/W2136723246","https://openalex.org/W2146411229","https://openalex.org/W2148284063","https://openalex.org/W2153228625","https://openalex.org/W2158955044","https://openalex.org/W2165362327","https://openalex.org/W2177067994","https://openalex.org/W2263498456","https://openalex.org/W2313946562","https://openalex.org/W2315039862","https://openalex.org/W2325423092","https://openalex.org/W2325928434","https://openalex.org/W2333083696","https://openalex.org/W2404280981","https://openalex.org/W2419909218","https://openalex.org/W2464132585","https://openalex.org/W2554722417","https://openalex.org/W2579785354","https://openalex.org/W2607776606","https://openalex.org/W2615136515","https://openalex.org/W2800693996","https://openalex.org/W2883231068","https://openalex.org/W2891516097","https://openalex.org/W2903908037","https://openalex.org/W2948631044","https://openalex.org/W2990965378","https://openalex.org/W2991968764","https://openalex.org/W2996385237","https://openalex.org/W3009308717","https://openalex.org/W3015712102","https://openalex.org/W3017082821","https://openalex.org/W3027308092","https://openalex.org/W3104651685","https://openalex.org/W3166757496","https://openalex.org/W3167019654","https://openalex.org/W3183931249","https://openalex.org/W4210975668","https://openalex.org/W4211216439","https://openalex.org/W4225553630"],"related_works":["https://openalex.org/W2801209660","https://openalex.org/W2162332760","https://openalex.org/W2080304317","https://openalex.org/W1626305077","https://openalex.org/W2015009754","https://openalex.org/W1750017366","https://openalex.org/W1963782006","https://openalex.org/W1972874234","https://openalex.org/W1889076973","https://openalex.org/W1550157590"],"abstract_inverted_index":{"methodologies":[0],"were":[1],"herein":[2],"employed":[3],"to":[4],"study":[5,137],"the":[6,14,41,45,54,75,89,93,98,143,153,156,165,173],"unconventional":[7],"XBP1":[8,147],"mRNA":[9,56,148],"cleavage":[10,99,144],"mechanism":[11,100,145],"performed":[12],"by":[13,149],"unfolded":[15],"protein":[16],"response":[17],"(UPR)":[18],"mediator":[19],"Inositol":[20],"Requiring":[21],"Enzyme":[22],"1\u03b1":[23],"(IRE1).":[24],"Using":[25],"Protein-RNA":[26],"molecular":[27,37,67],"docking":[28],"along":[29,103],"with":[30,104,124],"a":[31,50,61],"series":[32,62],"of":[33,44,53,63,85,97,146,155,164,175],"extensive":[34],"restrained/unrestrained":[35],"atomistic":[36,140],"dynamics":[38],"(MD)":[39],"simulations,":[40],"dynamical":[42],"behavior":[43],"system":[46],"was":[47,58,101],"evaluated":[48],"and":[49,88,106,151,160],"reliable":[51],"model":[52],"IRE1/XBP1":[55],"complex":[57],"constructed.":[59],"From":[60],"well-converged":[64],"quantum":[65],"mechanics":[66,68],"well-tempered":[69],"metadynamics":[70],"(QM/MM":[71],"WT-MetaD)":[72],"simulations":[73],"using":[74],"Grimme":[76],"dispersion":[77],"interaction":[78],"corrected":[79],"semiempirical":[80],"parametrization":[81],"method":[82],"6":[83],"level":[84],"theory":[86],"(PM6-D3)":[87],"AMBER14SB-OL3":[90],"force":[91],"field,":[92],"free":[94],"energy":[95],"profile":[96],"determined,":[102],"intermediates":[105],"transition":[107],"state":[108],"structures.":[109],"The":[110,136],"results":[111],"show":[112],"two":[113],"distinct":[114],"reaction":[115],"paths":[116],"based":[117],"on":[118],"general":[119],"acid-general":[120],"base":[121],"type":[122],"mechanisms,":[123],"different":[125],"activation":[126],"energies":[127],"that":[128],"perfectly":[129],"match":[130],"observations":[131],"from":[132],"experimental":[133],"mutagenesis":[134],"data.":[135],"brings":[138],"unique":[139],"insights":[141],"into":[142],"IRE1":[150],"clarifies":[152],"roles":[154],"catalytic":[157],"residues":[158],"H910":[159],"Y892.":[161],"Increased":[162],"understanding":[163],"details":[166],"in":[167,172],"UPR":[168],"signaling":[169],"can":[170],"assist":[171],"development":[174],"new":[176],"therapeutic":[177],"agents":[178],"for":[179],"its":[180],"modulation.":[181]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":2}],"updated_date":"2026-06-14T07:44:22.658603","created_date":"2025-10-10T00:00:00"}