{"id":"https://openalex.org/W4404913666","doi":"https://doi.org/10.1021/acs.jcim.4c01357","title":"All-Atom Simulations Reveal the Effect of Membrane Composition on the Signaling of the NKG2A/CD94/HLA-E Immune Receptor Complex","display_name":"All-Atom Simulations Reveal the Effect of Membrane Composition on the Signaling of the NKG2A/CD94/HLA-E Immune Receptor Complex","publication_year":2024,"publication_date":"2024-12-02","ids":{"openalex":"https://openalex.org/W4404913666","doi":"https://doi.org/10.1021/acs.jcim.4c01357","pmid":"https://pubmed.ncbi.nlm.nih.gov/39621690"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c01357","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01357","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c01357?ref=article_openPDF","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://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c01357?ref=article_openPDF","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5091982923","display_name":"Martin Ljubi\u010d","orcid":"https://orcid.org/0000-0003-2373-6961"},"institutions":[{"id":"https://openalex.org/I153976015","display_name":"University of Ljubljana","ror":"https://ror.org/05njb9z20","country_code":"SI","type":"education","lineage":["https://openalex.org/I153976015"]},{"id":"https://openalex.org/I4210152560","display_name":"National Institute of Chemistry","ror":"https://ror.org/050mac570","country_code":"SI","type":"facility","lineage":["https://openalex.org/I4210152560"]}],"countries":["SI"],"is_corresponding":false,"raw_author_name":"Martin Ljubi\u010d","raw_affiliation_strings":["Faculty of Pharmacy, University of Ljubljana, A\u0161ker\u010deva 7, 1000 Ljubljana, Slovenia","National Institute of Chemistry, Hajdrihova 19, 1000 Ljubljana, Slovenia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Faculty of Pharmacy, University of Ljubljana, A\u0161ker\u010deva 7, 1000 Ljubljana, Slovenia","institution_ids":["https://openalex.org/I153976015"]},{"raw_affiliation_string":"National Institute of Chemistry, Hajdrihova 19, 1000 Ljubljana, Slovenia","institution_ids":["https://openalex.org/I4210152560"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005346086","display_name":"Andrej Perdih","orcid":"https://orcid.org/0000-0002-6645-9231"},"institutions":[{"id":"https://openalex.org/I153976015","display_name":"University of Ljubljana","ror":"https://ror.org/05njb9z20","country_code":"SI","type":"education","lineage":["https://openalex.org/I153976015"]},{"id":"https://openalex.org/I4210152560","display_name":"National Institute of Chemistry","ror":"https://ror.org/050mac570","country_code":"SI","type":"facility","lineage":["https://openalex.org/I4210152560"]}],"countries":["SI"],"is_corresponding":true,"raw_author_name":"Andrej Perdih","raw_affiliation_strings":["Faculty of Pharmacy, University of Ljubljana, A\u0161ker\u010deva 7, 1000 Ljubljana, Slovenia","National Institute of Chemistry, Hajdrihova 19, 1000 Ljubljana, Slovenia"],"raw_orcid":"https://orcid.org/0000-0002-6645-9231","affiliations":[{"raw_affiliation_string":"Faculty of Pharmacy, University of Ljubljana, A\u0161ker\u010deva 7, 1000 Ljubljana, Slovenia","institution_ids":["https://openalex.org/I153976015"]},{"raw_affiliation_string":"National Institute of Chemistry, Hajdrihova 19, 1000 Ljubljana, Slovenia","institution_ids":["https://openalex.org/I4210152560"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5088791460","display_name":"Jure Bori\u0161ek","orcid":"https://orcid.org/0000-0003-3417-0940"},"institutions":[{"id":"https://openalex.org/I4210152560","display_name":"National Institute of Chemistry","ror":"https://ror.org/050mac570","country_code":"SI","type":"facility","lineage":["https://openalex.org/I4210152560"]}],"countries":["SI"],"is_corresponding":true,"raw_author_name":"Jure Bori\u0161ek","raw_affiliation_strings":["National Institute of Chemistry, Hajdrihova 19, 1000 Ljubljana, Slovenia"],"raw_orcid":"https://orcid.org/0000-0003-3417-0940","affiliations":[{"raw_affiliation_string":"National Institute of Chemistry, Hajdrihova 19, 1000 Ljubljana, Slovenia","institution_ids":["https://openalex.org/I4210152560"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5005346086","https://openalex.org/A5088791460"],"corresponding_institution_ids":["https://openalex.org/I153976015","https://openalex.org/I4210152560"],"apc_list":null,"apc_paid":null,"fwci":1.0263,"has_fulltext":true,"cited_by_count":5,"citation_normalized_percentile":{"value":0.77163156,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":96,"max":99},"biblio":{"volume":"64","issue":"24","first_page":"9374","last_page":"9387"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11020","display_name":"Immune Cell Function and Interaction","score":1.0,"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":1.0,"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/T11313","display_name":"Immune cells in cancer","score":0.9932000041007996,"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/T10407","display_name":"Lipid Membrane Structure and Behavior","score":0.9896000027656555,"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/popc","display_name":"POPC","score":0.8355735540390015},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6593295335769653},{"id":"https://openalex.org/keywords/transmembrane-protein","display_name":"Transmembrane protein","score":0.6418843865394592},{"id":"https://openalex.org/keywords/biophysics","display_name":"Biophysics","score":0.599187433719635},{"id":"https://openalex.org/keywords/transmembrane-domain","display_name":"Transmembrane domain","score":0.5894405841827393},{"id":"https://openalex.org/keywords/membrane","display_name":"Membrane","score":0.5345783233642578},{"id":"https://openalex.org/keywords/lipid-raft","display_name":"Lipid raft","score":0.5074612498283386},{"id":"https://openalex.org/keywords/cell-membrane","display_name":"Cell membrane","score":0.5072657465934753},{"id":"https://openalex.org/keywords/signal-transduction","display_name":"Signal transduction","score":0.4631008803844452},{"id":"https://openalex.org/keywords/cell-biology","display_name":"Cell biology","score":0.45062685012817383},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.42036908864974976},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.36618107557296753},{"id":"https://openalex.org/keywords/lipid-bilayer","display_name":"Lipid bilayer","score":0.27446722984313965},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.2588382959365845},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.18144413828849792},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.06926840543746948}],"concepts":[{"id":"https://openalex.org/C2780943371","wikidata":"https://www.wikidata.org/wiki/Q10860475","display_name":"POPC","level":4,"score":0.8355735540390015},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6593295335769653},{"id":"https://openalex.org/C24530287","wikidata":"https://www.wikidata.org/wiki/Q424204","display_name":"Transmembrane protein","level":3,"score":0.6418843865394592},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.599187433719635},{"id":"https://openalex.org/C118892022","wikidata":"https://www.wikidata.org/wiki/Q7834587","display_name":"Transmembrane domain","level":3,"score":0.5894405841827393},{"id":"https://openalex.org/C41625074","wikidata":"https://www.wikidata.org/wiki/Q176088","display_name":"Membrane","level":2,"score":0.5345783233642578},{"id":"https://openalex.org/C79266657","wikidata":"https://www.wikidata.org/wiki/Q424178","display_name":"Lipid raft","level":3,"score":0.5074612498283386},{"id":"https://openalex.org/C2778106830","wikidata":"https://www.wikidata.org/wiki/Q29548","display_name":"Cell membrane","level":3,"score":0.5072657465934753},{"id":"https://openalex.org/C62478195","wikidata":"https://www.wikidata.org/wiki/Q828130","display_name":"Signal transduction","level":2,"score":0.4631008803844452},{"id":"https://openalex.org/C95444343","wikidata":"https://www.wikidata.org/wiki/Q7141","display_name":"Cell biology","level":1,"score":0.45062685012817383},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.42036908864974976},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.36618107557296753},{"id":"https://openalex.org/C39944091","wikidata":"https://www.wikidata.org/wiki/Q423279","display_name":"Lipid bilayer","level":3,"score":0.27446722984313965},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.2588382959365845},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.18144413828849792},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.06926840543746948}],"mesh":[{"descriptor_ui":"D000097625","descriptor_name":"HLA-E Antigens","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000097625","descriptor_name":"HLA-E Antigens","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000097625","descriptor_name":"HLA-E Antigens","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000097625","descriptor_name":"HLA-E Antigens","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002462","descriptor_name":"Cell Membrane","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":false},{"descriptor_ui":"D002462","descriptor_name":"Cell Membrane","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":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015395","descriptor_name":"Histocompatibility Antigens Class I","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D015395","descriptor_name":"Histocompatibility Antigens Class I","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D015395","descriptor_name":"Histocompatibility Antigens Class I","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D015395","descriptor_name":"Histocompatibility Antigens Class I","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D015395","descriptor_name":"Histocompatibility Antigens Class I","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015395","descriptor_name":"Histocompatibility Antigens Class I","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015395","descriptor_name":"Histocompatibility Antigens Class I","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015395","descriptor_name":"Histocompatibility Antigens Class I","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D015398","descriptor_name":"Signal Transduction","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D051920","descriptor_name":"NK Cell Lectin-Like Receptor Subfamily D","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D051920","descriptor_name":"NK Cell Lectin-Like Receptor Subfamily D","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D051920","descriptor_name":"NK Cell Lectin-Like Receptor Subfamily D","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D051920","descriptor_name":"NK Cell Lectin-Like Receptor Subfamily D","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D051920","descriptor_name":"NK Cell Lectin-Like Receptor Subfamily D","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D051920","descriptor_name":"NK Cell Lectin-Like Receptor Subfamily D","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D051920","descriptor_name":"NK Cell Lectin-Like Receptor Subfamily D","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D051920","descriptor_name":"NK Cell Lectin-Like Receptor Subfamily D","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D055654","descriptor_name":"NK Cell Lectin-Like Receptor Subfamily C","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D055654","descriptor_name":"NK Cell Lectin-Like Receptor Subfamily C","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D055654","descriptor_name":"NK Cell Lectin-Like Receptor Subfamily C","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D055654","descriptor_name":"NK Cell Lectin-Like Receptor Subfamily C","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D055654","descriptor_name":"NK Cell Lectin-Like Receptor Subfamily C","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D055654","descriptor_name":"NK Cell Lectin-Like Receptor Subfamily C","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D055654","descriptor_name":"NK Cell Lectin-Like Receptor Subfamily C","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D055654","descriptor_name":"NK Cell Lectin-Like Receptor Subfamily C","qualifier_ui":"Q000737","qualifier_name":"chemistry","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},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.4c01357","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01357","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c01357?ref=article_openPDF","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:39621690","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39621690","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:pubmedcentral.nih.gov:11684013","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/11684013","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC11684013/pdf/ci4c01357.pdf","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"},{"id":"pmh:oai:repozitorij.uni-lj.si:IzpisGradiva.php?id=166315","is_oa":true,"landing_page_url":"https://repozitorij.uni-lj.si/IzpisGradiva.php?id=166315","pdf_url":"https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=197846&dn=","source":{"id":"https://openalex.org/S4377196268","display_name":"Repository of the University of Ljubljana (University of Ljubljana)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I153976015","host_organization_name":"University of Ljubljana","host_organization_lineage":["https://openalex.org/I153976015"],"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":"ISSN: 1549-960X","raw_type":"info:eu-repo/semantics/publishedVersion"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.4c01357","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01357","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c01357?ref=article_openPDF","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/2","score":0.46000000834465027,"display_name":"Zero hunger"}],"awards":[{"id":"https://openalex.org/G1440602725","display_name":null,"funder_award_id":"P1-0017","funder_id":"https://openalex.org/F4320322554","funder_display_name":"Javna Agencija za Raziskovalno Dejavnost RS"},{"id":"https://openalex.org/G1820043533","display_name":null,"funder_award_id":"J1-3019","funder_id":"https://openalex.org/F4320322554","funder_display_name":"Javna Agencija za Raziskovalno Dejavnost RS"},{"id":"https://openalex.org/G4459470029","display_name":null,"funder_award_id":"39012","funder_id":"https://openalex.org/F4320322554","funder_display_name":"Javna Agencija za Raziskovalno Dejavnost RS"},{"id":"https://openalex.org/G4524211914","display_name":null,"funder_award_id":"P1-0012","funder_id":"https://openalex.org/F4320322554","funder_display_name":"Javna Agencija za Raziskovalno Dejavnost RS"},{"id":"https://openalex.org/G5075996313","display_name":null,"funder_award_id":"N1-0300","funder_id":"https://openalex.org/F4320322554","funder_display_name":"Javna Agencija za Raziskovalno Dejavnost RS"},{"id":"https://openalex.org/G5408075019","display_name":null,"funder_award_id":"J1-4402","funder_id":"https://openalex.org/F4320322554","funder_display_name":"Javna Agencija za Raziskovalno Dejavnost RS"}],"funders":[{"id":"https://openalex.org/F4320322554","display_name":"Javna Agencija za Raziskovalno Dejavnost RS","ror":"https://ror.org/059bp8k51"}],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W4404913666.pdf"},"referenced_works_count":66,"referenced_works":["https://openalex.org/W1031578623","https://openalex.org/W1911958566","https://openalex.org/W1970848783","https://openalex.org/W1973966773","https://openalex.org/W1994778680","https://openalex.org/W1994941561","https://openalex.org/W1995272207","https://openalex.org/W2004512469","https://openalex.org/W2006466488","https://openalex.org/W2008708467","https://openalex.org/W2010265988","https://openalex.org/W2015214828","https://openalex.org/W2029667189","https://openalex.org/W2032226429","https://openalex.org/W2035266068","https://openalex.org/W2047399603","https://openalex.org/W2050840402","https://openalex.org/W2054406591","https://openalex.org/W2054444481","https://openalex.org/W2074160718","https://openalex.org/W2101934167","https://openalex.org/W2106140689","https://openalex.org/W2107237641","https://openalex.org/W2117909012","https://openalex.org/W2122745552","https://openalex.org/W2123182960","https://openalex.org/W2135187069","https://openalex.org/W2160451368","https://openalex.org/W2168665658","https://openalex.org/W2292301738","https://openalex.org/W2332712348","https://openalex.org/W2337212981","https://openalex.org/W2346550589","https://openalex.org/W2464780468","https://openalex.org/W2508449322","https://openalex.org/W2531213272","https://openalex.org/W2606367967","https://openalex.org/W2727069564","https://openalex.org/W2767133007","https://openalex.org/W2768031183","https://openalex.org/W2808197171","https://openalex.org/W2902856530","https://openalex.org/W2913501239","https://openalex.org/W2920927214","https://openalex.org/W2986072164","https://openalex.org/W2989052455","https://openalex.org/W3004494148","https://openalex.org/W3006483160","https://openalex.org/W3011371745","https://openalex.org/W3034818610","https://openalex.org/W3039810691","https://openalex.org/W3083406432","https://openalex.org/W3138235271","https://openalex.org/W3153225581","https://openalex.org/W3158953888","https://openalex.org/W3174146346","https://openalex.org/W3177828909","https://openalex.org/W3192879017","https://openalex.org/W3202105508","https://openalex.org/W4210272186","https://openalex.org/W4214672515","https://openalex.org/W4289731249","https://openalex.org/W4366091046","https://openalex.org/W4377116134","https://openalex.org/W4385577914","https://openalex.org/W4390369697"],"related_works":["https://openalex.org/W3099772455","https://openalex.org/W2129301794","https://openalex.org/W1986078734","https://openalex.org/W1540599686","https://openalex.org/W2016396528","https://openalex.org/W2261012589","https://openalex.org/W4377101717","https://openalex.org/W2584604027","https://openalex.org/W1925092754","https://openalex.org/W2045836921"],"abstract_inverted_index":{"Understanding":[0],"how":[1],"membrane":[2,43,81,133,169,190,226],"composition":[3,227],"influences":[4],"the":[5,15,23,39,46,50,71,74,102,128,131,136,146,159,164,182,193,203,210,215,222,229,237,243],"dynamics":[6,35,48,234],"and":[7,22,88,91,114,143,207,235],"function":[8],"of":[9,18,25,41,49,59,73,105,124,130,138,148,184,224,231,239,246],"transmembrane":[10,199,232],"proteins":[11],"is":[12],"crucial":[13],"for":[14,242],"comprehensive":[16],"elucidation":[17],"cellular":[19],"signaling":[20,248],"mechanisms":[21],"development":[24],"targeted":[26],"therapeutics.":[27],"In":[28],"this":[29],"study,":[30],"we":[31,118],"employed":[32],"all-atom":[33],"molecular":[34],"simulations":[36],"to":[37,153],"investigate":[38],"impact":[40],"different":[42,80],"compositions":[44],"on":[45],"conformational":[47],"NKG2A/CD94/HLA-E":[51],"immune":[52,75],"receptor":[53],"complex,":[54],"a":[55,92,121,168,171,176,197],"key":[56],"negative":[57,125],"regulator":[58],"natural":[60],"killer":[61],"cell":[62],"cytotoxic":[63],"activity.":[64],"Our":[65],"results":[66],"reveal":[67],"significant":[68,198],"variations":[69,97],"in":[70,101,110,175,192,214,228,236],"behavior":[72],"complex":[76],"structure":[77],"across":[78],"five":[79],"compositions,":[82],"which":[83],"include":[84],"POPC,":[85],"POPA,":[86],"DPPC,":[87],"DLPC":[89],"phospholipids,":[90],"mixed":[93],"POPC/cholesterol":[94],"system.":[95],"These":[96],"are":[98],"particularly":[99],"evident":[100],"intracellular":[103,149],"domain":[104,200],"NKG2A,":[106],"manifested":[107],"as":[108],"changes":[109],"mobility,":[111],"tyrosine":[112],"exposure,":[113],"interdomain":[115],"communication.":[116],"Additionally,":[117],"found":[119],"that":[120],"large":[122],"concentration":[123],"charge":[126],"at":[127],"surface":[129],"POPA-based":[132],"greatly":[134],"increased":[135],"number":[137],"contacts":[139],"with":[140,167],"lipid":[141],"molecules":[142],"significantly":[144],"decreased":[145,189],"exposure":[147,183],"NKG2A":[150],"ITIM":[151,186],"regions":[152],"water":[154],"molecules,":[155],"thus":[156],"likely":[157],"halting":[158],"signal":[160],"transduction":[161],"process.":[162],"Furthermore,":[163],"DPPC":[165],"model":[166,195],"possessing":[170],"high":[172],"transition":[173],"temperature":[174],"gel-like":[177],"state":[178],"became":[179],"curved,":[180],"affecting":[181],"one":[185],"region.":[187],"The":[188],"thickness":[191],"DPLC":[194],"caused":[196],"tilt,":[201],"altering":[202],"linker":[204],"protrusion":[205],"angle":[206],"potentially":[208],"disrupting":[209],"hydrogen":[211],"bonding":[212],"network":[213],"extracellular":[216],"domain.":[217],"Overall,":[218],"our":[219],"findings":[220],"highlight":[221],"importance":[223],"considering":[225],"analysis":[230],"protein":[233],"exploration":[238],"novel":[240],"strategies":[241],"external":[244],"modulation":[245],"their":[247],"pathways.":[249]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":3}],"updated_date":"2026-06-19T17:40:00.097472","created_date":"2025-10-10T00:00:00"}