{"id":"https://openalex.org/W7128521750","doi":"https://doi.org/10.1021/acs.jcim.5c02141","title":"Elucidating Ligand Charge Effects in MR1 Cell-Surface Translocation Using Molecular Simulations","display_name":"Elucidating Ligand Charge Effects in MR1 Cell-Surface Translocation Using Molecular Simulations","publication_year":2026,"publication_date":"2026-02-10","ids":{"openalex":"https://openalex.org/W7128521750","doi":"https://doi.org/10.1021/acs.jcim.5c02141","pmid":"https://pubmed.ncbi.nlm.nih.gov/41666192"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c02141","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c02141","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/A5112549496","display_name":"Toshiki Fujii","orcid":"https://orcid.org/0009-0007-7298-2348"},"institutions":[{"id":"https://openalex.org/I22299242","display_name":"Kyoto University","ror":"https://ror.org/02kpeqv85","country_code":"JP","type":"education","lineage":["https://openalex.org/I22299242"]},{"id":"https://openalex.org/I25998863","display_name":"Kyoto Pharmaceutical University","ror":"https://ror.org/01ytgve10","country_code":"JP","type":"education","lineage":["https://openalex.org/I25998863"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Toshiki Fujii","raw_affiliation_strings":["Graduate School of Pharmaceutical Sciences, Kyoto University, Kyoto, Kyoto 606-8501, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Graduate School of Pharmaceutical Sciences, Kyoto University, Kyoto, Kyoto 606-8501, Japan","institution_ids":["https://openalex.org/I25998863","https://openalex.org/I22299242"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5023816779","display_name":"Mitsugu Araki","orcid":"https://orcid.org/0000-0002-7810-4905"},"institutions":[{"id":"https://openalex.org/I22299242","display_name":"Kyoto University","ror":"https://ror.org/02kpeqv85","country_code":"JP","type":"education","lineage":["https://openalex.org/I22299242"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Mitsugu Araki","raw_affiliation_strings":["Graduate School of Medicine, Kyoto University, Kyoto, Kyoto 606-8507, Japan"],"raw_orcid":"https://orcid.org/0000-0002-7810-4905","affiliations":[{"raw_affiliation_string":"Graduate School of Medicine, Kyoto University, Kyoto, Kyoto 606-8507, Japan","institution_ids":["https://openalex.org/I22299242"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5053913367","display_name":"Shigeyuki Matsumoto","orcid":"https://orcid.org/0000-0001-9329-6362"},"institutions":[{"id":"https://openalex.org/I22299242","display_name":"Kyoto University","ror":"https://ror.org/02kpeqv85","country_code":"JP","type":"education","lineage":["https://openalex.org/I22299242"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Shigeyuki Matsumoto","raw_affiliation_strings":["Graduate School of Medicine, Kyoto University, Kyoto, Kyoto 606-8507, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Graduate School of Medicine, Kyoto University, Kyoto, Kyoto 606-8507, Japan","institution_ids":["https://openalex.org/I22299242"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5021610515","display_name":"Biao Ma","orcid":"https://orcid.org/0000-0003-0410-4408"},"institutions":[{"id":"https://openalex.org/I4210129730","display_name":"RIKEN Center for Computational Science","ror":"https://ror.org/03r519674","country_code":"JP","type":"facility","lineage":["https://openalex.org/I4210110652","https://openalex.org/I4210129730"]},{"id":"https://openalex.org/I4210157644","display_name":"International Drug Development","ror":"https://ror.org/056thpa20","country_code":"FR","type":"other","lineage":["https://openalex.org/I4210157644"]}],"countries":["FR","JP"],"is_corresponding":false,"raw_author_name":"Biao Ma","raw_affiliation_strings":["HPC- and AI-Driven Drug Development Platform Division","RIKEN Center for Computational Science"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"HPC- and AI-Driven Drug Development Platform Division","institution_ids":["https://openalex.org/I4210157644"]},{"raw_affiliation_string":"RIKEN Center for Computational Science","institution_ids":["https://openalex.org/I4210129730"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5122730710","display_name":"Takao Otsuka","orcid":null},"institutions":[{"id":"https://openalex.org/I22299242","display_name":"Kyoto University","ror":"https://ror.org/02kpeqv85","country_code":"JP","type":"education","lineage":["https://openalex.org/I22299242"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Takao Otsuka","raw_affiliation_strings":["Graduate School of Medicine, Kyoto University, Kyoto, Kyoto 606-8507, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Graduate School of Medicine, Kyoto University, Kyoto, Kyoto 606-8507, Japan","institution_ids":["https://openalex.org/I22299242"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058425101","display_name":"Gert\u2010Jan Bekker","orcid":"https://orcid.org/0000-0001-8385-5693"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Gert-Jan Bekker","raw_affiliation_strings":["Institute for Protein Research","University of Osaka"],"raw_orcid":"https://orcid.org/0000-0001-8385-5693","affiliations":[{"raw_affiliation_string":"Institute for Protein Research","institution_ids":[]},{"raw_affiliation_string":"University of Osaka","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065783054","display_name":"Narutoshi Kamiya","orcid":"https://orcid.org/0000-0002-0527-6968"},"institutions":[{"id":"https://openalex.org/I180941496","display_name":"University of Hyogo","ror":"https://ror.org/0151bmh98","country_code":"JP","type":"education","lineage":["https://openalex.org/I180941496"]},{"id":"https://openalex.org/I880766802","display_name":"Graduate School USA","ror":"https://ror.org/04n835f38","country_code":"US","type":"education","lineage":["https://openalex.org/I880766802"]}],"countries":["JP","US"],"is_corresponding":false,"raw_author_name":"Narutoshi Kamiya","raw_affiliation_strings":["Graduate School of Information Science","University of Hyogo"],"raw_orcid":"https://orcid.org/0000-0002-0527-6968","affiliations":[{"raw_affiliation_string":"Graduate School of Information Science","institution_ids":["https://openalex.org/I880766802"]},{"raw_affiliation_string":"University of Hyogo","institution_ids":["https://openalex.org/I180941496"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013135912","display_name":"Hiroaki Ohno","orcid":"https://orcid.org/0000-0002-3246-4809"},"institutions":[{"id":"https://openalex.org/I22299242","display_name":"Kyoto University","ror":"https://ror.org/02kpeqv85","country_code":"JP","type":"education","lineage":["https://openalex.org/I22299242"]},{"id":"https://openalex.org/I25998863","display_name":"Kyoto Pharmaceutical University","ror":"https://ror.org/01ytgve10","country_code":"JP","type":"education","lineage":["https://openalex.org/I25998863"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Hiroaki Ohno","raw_affiliation_strings":["Graduate School of Pharmaceutical Sciences, Kyoto University, Kyoto, Kyoto 606-8501, Japan"],"raw_orcid":"https://orcid.org/0000-0002-3246-4809","affiliations":[{"raw_affiliation_string":"Graduate School of Pharmaceutical Sciences, Kyoto University, Kyoto, Kyoto 606-8501, Japan","institution_ids":["https://openalex.org/I25998863","https://openalex.org/I22299242"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5076234409","display_name":"Shinsuke Inuki","orcid":"https://orcid.org/0000-0002-7525-1280"},"institutions":[{"id":"https://openalex.org/I22299242","display_name":"Kyoto University","ror":"https://ror.org/02kpeqv85","country_code":"JP","type":"education","lineage":["https://openalex.org/I22299242"]},{"id":"https://openalex.org/I25998863","display_name":"Kyoto Pharmaceutical University","ror":"https://ror.org/01ytgve10","country_code":"JP","type":"education","lineage":["https://openalex.org/I25998863"]},{"id":"https://openalex.org/I4210117132","display_name":"International Human Frontier Science Program Organization","ror":"https://ror.org/02ebx7v45","country_code":"FR","type":"other","lineage":["https://openalex.org/I4210117132"]},{"id":"https://openalex.org/I922474255","display_name":"Tokushima University","ror":"https://ror.org/044vy1d05","country_code":"JP","type":"education","lineage":["https://openalex.org/I922474255"]}],"countries":["FR","JP"],"is_corresponding":true,"raw_author_name":"Shinsuke Inuki","raw_affiliation_strings":["Graduate School of Biomedical Sciences","Graduate School of Pharmaceutical Sciences, Kyoto University, Kyoto, Kyoto 606-8501, Japan","Institute of Photonics and Human Health Frontier","Tokushima University, Tokushima"],"raw_orcid":"https://orcid.org/0000-0002-7525-1280","affiliations":[{"raw_affiliation_string":"Graduate School of Biomedical Sciences","institution_ids":[]},{"raw_affiliation_string":"Graduate School of Pharmaceutical Sciences, Kyoto University, Kyoto, Kyoto 606-8501, Japan","institution_ids":["https://openalex.org/I25998863","https://openalex.org/I22299242"]},{"raw_affiliation_string":"Institute of Photonics and Human Health Frontier","institution_ids":["https://openalex.org/I4210117132"]},{"raw_affiliation_string":"Tokushima University, Tokushima","institution_ids":["https://openalex.org/I922474255"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5125591794","display_name":"Yasushi Okuno","orcid":null},"institutions":[{"id":"https://openalex.org/I22299242","display_name":"Kyoto University","ror":"https://ror.org/02kpeqv85","country_code":"JP","type":"education","lineage":["https://openalex.org/I22299242"]},{"id":"https://openalex.org/I4210129730","display_name":"RIKEN Center for Computational Science","ror":"https://ror.org/03r519674","country_code":"JP","type":"facility","lineage":["https://openalex.org/I4210110652","https://openalex.org/I4210129730"]},{"id":"https://openalex.org/I4210157644","display_name":"International Drug Development","ror":"https://ror.org/056thpa20","country_code":"FR","type":"other","lineage":["https://openalex.org/I4210157644"]}],"countries":["FR","JP"],"is_corresponding":true,"raw_author_name":"Yasushi Okuno","raw_affiliation_strings":["Graduate School of Medicine, Kyoto University, Kyoto, Kyoto 606-8507, Japan","HPC- and AI-Driven Drug Development Platform Division","RIKEN Center for Computational Science"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Graduate School of Medicine, Kyoto University, Kyoto, Kyoto 606-8507, Japan","institution_ids":["https://openalex.org/I22299242"]},{"raw_affiliation_string":"HPC- and AI-Driven Drug Development Platform Division","institution_ids":["https://openalex.org/I4210157644"]},{"raw_affiliation_string":"RIKEN Center for Computational Science","institution_ids":["https://openalex.org/I4210129730"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":10,"corresponding_author_ids":["https://openalex.org/A5076234409","https://openalex.org/A5125591794"],"corresponding_institution_ids":["https://openalex.org/I22299242","https://openalex.org/I25998863","https://openalex.org/I4210117132","https://openalex.org/I4210129730","https://openalex.org/I4210157644","https://openalex.org/I922474255"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.17888852,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"66","issue":"4","first_page":"2211","last_page":"2219"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11020","display_name":"Immune Cell Function and Interaction","score":0.9399999976158142,"subfield":{"id":"https://openalex.org/subfields/2403","display_name":"Immunology"},"field":{"id":"https://openalex.org/fields/24","display_name":"Immunology and Microbiology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T11020","display_name":"Immune Cell Function and Interaction","score":0.9399999976158142,"subfield":{"id":"https://openalex.org/subfields/2403","display_name":"Immunology"},"field":{"id":"https://openalex.org/fields/24","display_name":"Immunology and Microbiology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10943","display_name":"Escherichia coli research studies","score":0.006099999882280827,"subfield":{"id":"https://openalex.org/subfields/1310","display_name":"Endocrinology"},"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/T10580","display_name":"Immunotherapy and Immune Responses","score":0.004600000102072954,"subfield":{"id":"https://openalex.org/subfields/2403","display_name":"Immunology"},"field":{"id":"https://openalex.org/fields/24","display_name":"Immunology and Microbiology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.6165000200271606},{"id":"https://openalex.org/keywords/cell","display_name":"Cell","score":0.510200023651123},{"id":"https://openalex.org/keywords/endoplasmic-reticulum","display_name":"Endoplasmic reticulum","score":0.45100000500679016},{"id":"https://openalex.org/keywords/major-histocompatibility-complex","display_name":"Major histocompatibility complex","score":0.4171000123023987},{"id":"https://openalex.org/keywords/chromosomal-translocation","display_name":"Chromosomal translocation","score":0.4104999899864197},{"id":"https://openalex.org/keywords/plasma-protein-binding","display_name":"Plasma protein binding","score":0.3898000121116638},{"id":"https://openalex.org/keywords/signal-transduction","display_name":"Signal transduction","score":0.3537999987602234},{"id":"https://openalex.org/keywords/cytosol","display_name":"Cytosol","score":0.3398999869823456}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6202999949455261},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.6165000200271606},{"id":"https://openalex.org/C95444343","wikidata":"https://www.wikidata.org/wiki/Q7141","display_name":"Cell biology","level":1,"score":0.5697000026702881},{"id":"https://openalex.org/C1491633281","wikidata":"https://www.wikidata.org/wiki/Q7868","display_name":"Cell","level":2,"score":0.510200023651123},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.45820000767707825},{"id":"https://openalex.org/C158617107","wikidata":"https://www.wikidata.org/wiki/Q79927","display_name":"Endoplasmic reticulum","level":2,"score":0.45100000500679016},{"id":"https://openalex.org/C207936829","wikidata":"https://www.wikidata.org/wiki/Q423163","display_name":"Major histocompatibility complex","level":3,"score":0.4171000123023987},{"id":"https://openalex.org/C138626823","wikidata":"https://www.wikidata.org/wiki/Q916504","display_name":"Chromosomal translocation","level":3,"score":0.4104999899864197},{"id":"https://openalex.org/C51639874","wikidata":"https://www.wikidata.org/wiki/Q167149","display_name":"Plasma protein binding","level":2,"score":0.3898000121116638},{"id":"https://openalex.org/C62478195","wikidata":"https://www.wikidata.org/wiki/Q828130","display_name":"Signal transduction","level":2,"score":0.3537999987602234},{"id":"https://openalex.org/C98539663","wikidata":"https://www.wikidata.org/wiki/Q220599","display_name":"Cytosol","level":3,"score":0.3398999869823456},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.30799999833106995},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.30219998955726624},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.29190000891685486},{"id":"https://openalex.org/C11804247","wikidata":"https://www.wikidata.org/wiki/Q896177","display_name":"Protein\u2013protein interaction","level":2,"score":0.28439998626708984},{"id":"https://openalex.org/C2776090121","wikidata":"https://www.wikidata.org/wiki/Q193529","display_name":"T cell","level":3,"score":0.2773999869823456},{"id":"https://openalex.org/C86339819","wikidata":"https://www.wikidata.org/wiki/Q407384","display_name":"Transcription factor","level":3,"score":0.2720000147819519},{"id":"https://openalex.org/C170627219","wikidata":"https://www.wikidata.org/wiki/Q13218497","display_name":"MHC class I","level":4,"score":0.26170000433921814},{"id":"https://openalex.org/C171852809","wikidata":"https://www.wikidata.org/wiki/Q731154","display_name":"Chemical biology","level":2,"score":0.25699999928474426},{"id":"https://openalex.org/C180577832","wikidata":"https://www.wikidata.org/wiki/Q127920","display_name":"Covalent bond","level":2,"score":0.2565000057220459},{"id":"https://openalex.org/C174510640","wikidata":"https://www.wikidata.org/wiki/Q489618","display_name":"HEK 293 cells","level":3,"score":0.2554999887943268},{"id":"https://openalex.org/C2988375501","wikidata":"https://www.wikidata.org/wiki/Q847556","display_name":"Protein stability","level":2,"score":0.2500999867916107}],"mesh":[{"descriptor_ui":"D000072336","descriptor_name":"Mucosal-Associated Invariant T Cells","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000072336","descriptor_name":"Mucosal-Associated Invariant T Cells","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000072336","descriptor_name":"Mucosal-Associated Invariant T Cells","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000072336","descriptor_name":"Mucosal-Associated Invariant T Cells","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D002462","descriptor_name":"Cell Membrane","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D002462","descriptor_name":"Cell Membrane","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D002462","descriptor_name":"Cell Membrane","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D002462","descriptor_name":"Cell Membrane","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"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":"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":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015395","descriptor_name":"Histocompatibility Antigens Class I","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D015395","descriptor_name":"Histocompatibility Antigens Class I","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D015395","descriptor_name":"Histocompatibility Antigens Class I","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D015395","descriptor_name":"Histocompatibility Antigens Class I","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D015395","descriptor_name":"Histocompatibility Antigens Class I","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D015395","descriptor_name":"Histocompatibility Antigens Class I","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D015395","descriptor_name":"Histocompatibility Antigens Class I","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D015395","descriptor_name":"Histocompatibility Antigens Class I","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D015778","descriptor_name":"Minor Histocompatibility Antigens","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D015778","descriptor_name":"Minor Histocompatibility Antigens","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D015778","descriptor_name":"Minor Histocompatibility Antigens","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D015778","descriptor_name":"Minor Histocompatibility Antigens","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D015778","descriptor_name":"Minor Histocompatibility Antigens","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D015778","descriptor_name":"Minor Histocompatibility Antigens","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D015778","descriptor_name":"Minor Histocompatibility Antigens","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D015778","descriptor_name":"Minor Histocompatibility Antigens","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D021381","descriptor_name":"Protein Transport","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021381","descriptor_name":"Protein Transport","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021381","descriptor_name":"Protein Transport","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021381","descriptor_name":"Protein Transport","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":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},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.5c02141","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c02141","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:41666192","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41666192","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":[],"awards":[{"id":"https://openalex.org/G1709759425","display_name":null,"funder_award_id":"JPMXP1020230120","funder_id":"https://openalex.org/F4320320912","funder_display_name":"Ministry of Education, Culture, Sports, Science and Technology"},{"id":"https://openalex.org/G2853928866","display_name":null,"funder_award_id":"JP24H01769","funder_id":"https://openalex.org/F4320334764","funder_display_name":"Japan Society for the Promotion of Science"},{"id":"https://openalex.org/G8033027640","display_name":null,"funder_award_id":"JPMJFR2303","funder_id":"https://openalex.org/F4320338248","funder_display_name":"Fusion Oriented REsearch for disruptive Science and Technology"},{"id":"https://openalex.org/G8854492971","display_name":null,"funder_award_id":"JP24K02147","funder_id":"https://openalex.org/F4320334764","funder_display_name":"Japan Society for the Promotion of Science"}],"funders":[{"id":"https://openalex.org/F4320320912","display_name":"Ministry of Education, Culture, Sports, Science and Technology","ror":"https://ror.org/048rj2z13"},{"id":"https://openalex.org/F4320334764","display_name":"Japan Society for the Promotion of Science","ror":"https://ror.org/00hhkn466"},{"id":"https://openalex.org/F4320338248","display_name":"Fusion Oriented REsearch for disruptive Science and Technology","ror":null}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":52,"referenced_works":["https://openalex.org/W1031578623","https://openalex.org/W1508256447","https://openalex.org/W1976161355","https://openalex.org/W1976499671","https://openalex.org/W1983558201","https://openalex.org/W2022950330","https://openalex.org/W2037535298","https://openalex.org/W2056617023","https://openalex.org/W2057477511","https://openalex.org/W2065252029","https://openalex.org/W2067174909","https://openalex.org/W2072683434","https://openalex.org/W2073247934","https://openalex.org/W2081693079","https://openalex.org/W2095148640","https://openalex.org/W2103945336","https://openalex.org/W2106140689","https://openalex.org/W2108256852","https://openalex.org/W2128572087","https://openalex.org/W2139632459","https://openalex.org/W2147993766","https://openalex.org/W2161605421","https://openalex.org/W2162709457","https://openalex.org/W2165414288","https://openalex.org/W2206954826","https://openalex.org/W2404280981","https://openalex.org/W2586227194","https://openalex.org/W2734258797","https://openalex.org/W2737764894","https://openalex.org/W2773933468","https://openalex.org/W2789696144","https://openalex.org/W2800801983","https://openalex.org/W2900311838","https://openalex.org/W2956323034","https://openalex.org/W2967611657","https://openalex.org/W2970445901","https://openalex.org/W2990981263","https://openalex.org/W3009934661","https://openalex.org/W3010955735","https://openalex.org/W3043864335","https://openalex.org/W3092236675","https://openalex.org/W4281720176","https://openalex.org/W4309516979","https://openalex.org/W4310668875","https://openalex.org/W4361029912","https://openalex.org/W4362475988","https://openalex.org/W4386209660","https://openalex.org/W4391249070","https://openalex.org/W4396815340","https://openalex.org/W4400695227","https://openalex.org/W4400734433","https://openalex.org/W4403601151"],"related_works":[],"abstract_inverted_index":{"The":[0,38],"major":[1],"histocompatibility":[2],"complex":[3,25,128],"class":[4],"I-related":[5],"protein":[6,12],"1":[7],"(MR1)":[8],"is":[9],"an":[10,42,161],"antigen-presenting":[11],"that":[13,152,198,239],"binds":[14],"its":[15,61,85,101,119,204],"ligand":[16,89,225],"in":[17,45,54,138,160,166],"the":[18,23,27,78,88,97,114,123,126,132,139,145,174,181,201,207,221,235],"endoplasmic":[19],"reticulum":[20],"and":[21,48,51,60,118,121,154,227,232],"presents":[22],"resulting":[24,175],"on":[26,77,84,113,144,206],"cell":[28,36,67,79,146,208],"surface":[29,80],"to":[30,130,158,200],"regulate":[31],"mucosal-associated":[32],"invariant":[33],"T":[34],"(MAIT)":[35],"function.":[37],"MAIT":[39,66,241],"cells":[40],"play":[41],"important":[43],"role":[44],"infection":[46],"defense":[47],"tissue":[49],"repair":[50],"are":[52],"involved":[53,137],"various":[55],"pathological":[56],"conditions.":[57],"Therefore,":[58],"MR1":[59,75,117,142,159,231],"ligands,":[62,102],"which":[63],"act":[64],"as":[65,94,96,194],"activation":[68],"triggers,":[69],"have":[70],"garnered":[71],"increasing":[72],"attention.":[73],"Notably,":[74],"levels":[76,143,205],"vary":[81],"greatly":[82],"depending":[83],"ligands.":[86],"However,":[87],"recognition":[90,226],"mechanism":[91],"of":[92,100,125,135,141,180,189,203,224,230,237],"MR1,":[93],"well":[95],"structure-activity":[98],"relationship":[99],"remains":[103],"poorly":[104],"understood.":[105],"In":[106],"this":[107],"study,":[108],"we":[109],"conducted":[110],"computational":[111],"analyses":[112],"interactions":[115],"between":[116],"ligands":[120,136,156,191,238],"determined":[122],"stability":[124],"MR1-ligand":[127,176],"structures":[129],"clarify":[131],"chemical":[133],"properties":[134],"regulation":[140],"surface.":[147,209],"Our":[148,210],"findings":[149],"provide":[150],"evidence":[151],"covalent":[153],"noncovalent":[155],"bind":[157],"anionic":[162,190],"state":[163],"rather":[164],"than":[165],"a":[167,195,213],"previously":[168],"assumed":[169],"neutral":[170],"state,":[171],"thereby":[172],"stabilizing":[173],"complex.":[177],"Furthermore,":[178],"neutralization":[179],"positive":[182],"charge":[183],"derived":[184],"from":[185],"Arg9":[186],"upon":[187],"binding":[188],"was":[192],"identified":[193],"key":[196],"factor":[197],"contributes":[199],"enhancement":[202],"results":[211],"lay":[212],"strong":[214],"foundation":[215],"for":[216],"further":[217],"studies":[218],"delving":[219],"into":[220],"molecular":[222],"mechanisms":[223],"cell-surface":[228],"localization":[229],"will":[233],"facilitate":[234],"design":[236],"activate":[240],"cells.":[242]},"counts_by_year":[],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2026-02-11T00:00:00"}