{"id":"https://openalex.org/W2009615424","doi":"https://doi.org/10.1021/ci400720n","title":"Molecular Dynamics Studies of the Protein\u2013Protein Interactions in Inhibitor of \u03baB Kinase-\u03b2","display_name":"Molecular Dynamics Studies of the Protein\u2013Protein Interactions in Inhibitor of \u03baB Kinase-\u03b2","publication_year":2014,"publication_date":"2014-01-19","ids":{"openalex":"https://openalex.org/W2009615424","doi":"https://doi.org/10.1021/ci400720n","mag":"2009615424","pmid":"https://pubmed.ncbi.nlm.nih.gov/24437505"},"language":"en","primary_location":{"id":"doi:10.1021/ci400720n","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci400720n","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/A5002465527","display_name":"Michael R. Jones","orcid":"https://orcid.org/0000-0002-0542-3796"},"institutions":[{"id":"https://openalex.org/I123534392","display_name":"University of North Texas","ror":"https://ror.org/00v97ad02","country_code":"US","type":"education","lineage":["https://openalex.org/I123534392"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Michael R. Jones","raw_affiliation_strings":["Department of Chemistry and Center\rfor Advanced Scientific Computing and Modeling, University of North Texas, Denton, Texas 76203-5017, United States","Department of Chemistry and Center for Advanced Scientific Computing and Modeling, University of North Texas , Denton, Texas 76203-5017, United States"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Center\rfor Advanced Scientific Computing and Modeling, University of North Texas, Denton, Texas 76203-5017, United States","institution_ids":["https://openalex.org/I123534392"]},{"raw_affiliation_string":"Department of Chemistry and Center for Advanced Scientific Computing and Modeling, University of North Texas , Denton, Texas 76203-5017, United States","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100331577","display_name":"Cong Liu","orcid":"https://orcid.org/0000-0002-2145-5034"},"institutions":[{"id":"https://openalex.org/I123534392","display_name":"University of North Texas","ror":"https://ror.org/00v97ad02","country_code":"US","type":"education","lineage":["https://openalex.org/I123534392"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Cong Liu","raw_affiliation_strings":["Department of Chemistry and Center\rfor Advanced Scientific Computing and Modeling, University of North Texas, Denton, Texas 76203-5017, United States","Department of Chemistry and Center#R#for Advanced Scientific Computing and Modeling, University of North Texas, Denton, Texas 76203-5017, United States"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Center\rfor Advanced Scientific Computing and Modeling, University of North Texas, Denton, Texas 76203-5017, United States","institution_ids":["https://openalex.org/I123534392"]},{"raw_affiliation_string":"Department of Chemistry and Center#R#for Advanced Scientific Computing and Modeling, University of North Texas, Denton, Texas 76203-5017, United States","institution_ids":["https://openalex.org/I123534392"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5058793147","display_name":"Angela K. Wilson","orcid":"https://orcid.org/0000-0001-9500-1628"},"institutions":[{"id":"https://openalex.org/I123534392","display_name":"University of North Texas","ror":"https://ror.org/00v97ad02","country_code":"US","type":"education","lineage":["https://openalex.org/I123534392"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Angela K. Wilson","raw_affiliation_strings":["Department of Chemistry and Center\rfor Advanced Scientific Computing and Modeling, University of North Texas, Denton, Texas 76203-5017, United States","Department of Chemistry and Center#R#for Advanced Scientific Computing and Modeling, University of North Texas, Denton, Texas 76203-5017, United States"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Center\rfor Advanced Scientific Computing and Modeling, University of North Texas, Denton, Texas 76203-5017, United States","institution_ids":["https://openalex.org/I123534392"]},{"raw_affiliation_string":"Department of Chemistry and Center#R#for Advanced Scientific Computing and Modeling, University of North Texas, Denton, Texas 76203-5017, United States","institution_ids":["https://openalex.org/I123534392"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5002465527"],"corresponding_institution_ids":["https://openalex.org/I123534392"],"apc_list":null,"apc_paid":null,"fwci":0.8366,"has_fulltext":false,"cited_by_count":15,"citation_normalized_percentile":{"value":0.7159058,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":98},"biblio":{"volume":"54","issue":"2","first_page":"562","last_page":"572"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10169","display_name":"Protein Kinase Regulation and GTPase Signaling","score":0.9986000061035156,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10169","display_name":"Protein Kinase Regulation and GTPase Signaling","score":0.9986000061035156,"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/T11591","display_name":"NF-\u03baB Signaling Pathways","score":0.9944000244140625,"subfield":{"id":"https://openalex.org/subfields/1306","display_name":"Cancer Research"},"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/T12817","display_name":"Pharmacological Effects of Natural Compounds","score":0.9941999912261963,"subfield":{"id":"https://openalex.org/subfields/3004","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/dynamics","display_name":"Dynamics (music)","score":0.5295922160148621},{"id":"https://openalex.org/keywords/protein-kinase-a","display_name":"Protein kinase A","score":0.5256384611129761},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.48210906982421875},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.44016069173812866},{"id":"https://openalex.org/keywords/protein-kinase-inhibitor","display_name":"Protein kinase inhibitor","score":0.43903133273124695},{"id":"https://openalex.org/keywords/protein-dynamics","display_name":"Protein dynamics","score":0.43536531925201416},{"id":"https://openalex.org/keywords/kinase","display_name":"Kinase","score":0.37500905990600586},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3440507650375366},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.29757121205329895},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.22557401657104492},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.116953045129776},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.10430669784545898}],"concepts":[{"id":"https://openalex.org/C145912823","wikidata":"https://www.wikidata.org/wiki/Q113558","display_name":"Dynamics (music)","level":2,"score":0.5295922160148621},{"id":"https://openalex.org/C97029542","wikidata":"https://www.wikidata.org/wiki/Q281417","display_name":"Protein kinase A","level":3,"score":0.5256384611129761},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.48210906982421875},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.44016069173812866},{"id":"https://openalex.org/C2779033064","wikidata":"https://www.wikidata.org/wiki/Q7251487","display_name":"Protein kinase inhibitor","level":4,"score":0.43903133273124695},{"id":"https://openalex.org/C2775981520","wikidata":"https://www.wikidata.org/wiki/Q17156992","display_name":"Protein dynamics","level":3,"score":0.43536531925201416},{"id":"https://openalex.org/C184235292","wikidata":"https://www.wikidata.org/wiki/Q421851","display_name":"Kinase","level":2,"score":0.37500905990600586},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3440507650375366},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.29757121205329895},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.22557401657104492},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.116953045129776},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.10430669784545898},{"id":"https://openalex.org/C24890656","wikidata":"https://www.wikidata.org/wiki/Q82811","display_name":"Acoustics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000255","descriptor_name":"Adenosine Triphosphate","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000255","descriptor_name":"Adenosine Triphosphate","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000255","descriptor_name":"Adenosine Triphosphate","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004795","descriptor_name":"Enzyme Stability","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004795","descriptor_name":"Enzyme Stability","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004795","descriptor_name":"Enzyme Stability","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","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":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020836","descriptor_name":"Protein Structure, Quaternary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020836","descriptor_name":"Protein Structure, Quaternary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020836","descriptor_name":"Protein Structure, Quaternary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051550","descriptor_name":"I-kappa B Kinase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D051550","descriptor_name":"I-kappa B Kinase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D051550","descriptor_name":"I-kappa B Kinase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D051550","descriptor_name":"I-kappa B Kinase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D051550","descriptor_name":"I-kappa B Kinase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D051550","descriptor_name":"I-kappa B Kinase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D055503","descriptor_name":"Protein Multimerization","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055503","descriptor_name":"Protein Multimerization","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055503","descriptor_name":"Protein Multimerization","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":"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":2,"locations":[{"id":"doi:10.1021/ci400720n","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci400720n","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:24437505","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/24437505","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":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":87,"referenced_works":["https://openalex.org/W70049657","https://openalex.org/W187263029","https://openalex.org/W1533671266","https://openalex.org/W1549357029","https://openalex.org/W1710575082","https://openalex.org/W1771373428","https://openalex.org/W1894363324","https://openalex.org/W1963289746","https://openalex.org/W1964784448","https://openalex.org/W1968984443","https://openalex.org/W1969836007","https://openalex.org/W1970103851","https://openalex.org/W1971240021","https://openalex.org/W1976382352","https://openalex.org/W1979847955","https://openalex.org/W1980768491","https://openalex.org/W1980933072","https://openalex.org/W1981225934","https://openalex.org/W1983347726","https://openalex.org/W1983805610","https://openalex.org/W1985442277","https://openalex.org/W1986357594","https://openalex.org/W1990065094","https://openalex.org/W1995184275","https://openalex.org/W1999177172","https://openalex.org/W2000387935","https://openalex.org/W2005415198","https://openalex.org/W2010537100","https://openalex.org/W2010713749","https://openalex.org/W2018152506","https://openalex.org/W2018207366","https://openalex.org/W2019492856","https://openalex.org/W2019846233","https://openalex.org/W2020293198","https://openalex.org/W2021703490","https://openalex.org/W2025887106","https://openalex.org/W2027260180","https://openalex.org/W2035503835","https://openalex.org/W2035588047","https://openalex.org/W2042980919","https://openalex.org/W2043383571","https://openalex.org/W2049475242","https://openalex.org/W2050608244","https://openalex.org/W2051994734","https://openalex.org/W2052420692","https://openalex.org/W2053434474","https://openalex.org/W2053701209","https://openalex.org/W2057069307","https://openalex.org/W2057829951","https://openalex.org/W2058052041","https://openalex.org/W2058714321","https://openalex.org/W2062289724","https://openalex.org/W2076674954","https://openalex.org/W2083511656","https://openalex.org/W2087366081","https://openalex.org/W2090688567","https://openalex.org/W2093396272","https://openalex.org/W2095521702","https://openalex.org/W2103325328","https://openalex.org/W2106877484","https://openalex.org/W2112024377","https://openalex.org/W2118233996","https://openalex.org/W2118460316","https://openalex.org/W2118571345","https://openalex.org/W2128584338","https://openalex.org/W2129242841","https://openalex.org/W2130479394","https://openalex.org/W2131288855","https://openalex.org/W2132629607","https://openalex.org/W2135086805","https://openalex.org/W2141362320","https://openalex.org/W2141912250","https://openalex.org/W2142541950","https://openalex.org/W2143287271","https://openalex.org/W2144288821","https://openalex.org/W2145933752","https://openalex.org/W2147993766","https://openalex.org/W2148119611","https://openalex.org/W2151892297","https://openalex.org/W2154845344","https://openalex.org/W2156879354","https://openalex.org/W2159010139","https://openalex.org/W2159979956","https://openalex.org/W2164270482","https://openalex.org/W2169077388","https://openalex.org/W2217901364","https://openalex.org/W2315691080"],"related_works":["https://openalex.org/W2214184509","https://openalex.org/W1038440110","https://openalex.org/W2088305660","https://openalex.org/W2169763061","https://openalex.org/W2772226369","https://openalex.org/W1987951381","https://openalex.org/W4245781977","https://openalex.org/W2057123875","https://openalex.org/W2183015279","https://openalex.org/W2031082021"],"abstract_inverted_index":{"Activation":[0],"of":[1,4,19,28,54,64,115],"the":[2,17,45,51,85,89,101,109,113],"inhibitor":[3],"\u03baB":[5],"kinase":[6],"subunit":[7],"\u03b2":[8],"(IKK\u03b2)":[9],"oligomer":[10,52],"initiates":[11],"a":[12,79,105],"cascade":[13],"that":[14,56,95,100,111],"results":[15],"in":[16,23],"translocation":[18],"transcription":[20],"factors":[21],"involved":[22],"mediating":[24],"immune":[25],"responses.":[26],"Dimerization":[27],"IKK\u03b2":[29,55],"is":[30],"required":[31],"for":[32,108],"its":[33],"activation.":[34],"Coarse-grained":[35],"and":[36,47,62,70,84,98],"atomistic":[37],"molecular":[38],"dynamics":[39],"simulations":[40],"were":[41,73],"used":[42],"to":[43,88],"investigate":[44],"conformation-activity":[46],"structure-activity":[48],"relationships":[49],"within":[50],"assembly":[53,103],"are":[57],"impacted":[58],"upon":[59],"activation,":[60],"mutation,":[61],"binding":[63],"ATP.":[65],"Intermolecular":[66],"interactions,":[67],"free":[68],"energies,":[69],"conformational":[71,93],"changes":[72,94],"compared":[74],"among":[75],"several":[76],"conformations,":[77],"including":[78],"monomer,":[80],"two":[81],"different":[82],"dimers,":[83],"tetramer.":[86],"Modifications":[87],"activation":[90],"segment":[91],"induce":[92],"disrupt":[96],"dimerization":[97],"suggest":[99],"multimeric":[102],"mediates":[104],"global":[106],"stability":[107],"enzyme":[110],"influences":[112],"activity":[114],"IKK\u03b2.":[116]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":4},{"year":2017,"cited_by_count":3},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":2}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}