{"id":"https://openalex.org/W1982677458","doi":"https://doi.org/10.1021/ci100493j","title":"Molecular Modeling and Molecular Dynamics Simulation Studies of the GSK3\u03b2/ATP/Substrate Complex: Understanding the Unique P+4 Primed Phosphorylation Specificity for GSK3\u03b2 Substrates","display_name":"Molecular Modeling and Molecular Dynamics Simulation Studies of the GSK3\u03b2/ATP/Substrate Complex: Understanding the Unique P+4 Primed Phosphorylation Specificity for GSK3\u03b2 Substrates","publication_year":2011,"publication_date":"2011-04-16","ids":{"openalex":"https://openalex.org/W1982677458","doi":"https://doi.org/10.1021/ci100493j","mag":"1982677458","pmid":"https://pubmed.ncbi.nlm.nih.gov/21495724"},"language":"en","primary_location":{"id":"doi:10.1021/ci100493j","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci100493j","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/A5049338114","display_name":"Shaoyong Lu","orcid":"https://orcid.org/0000-0002-1334-6292"},"institutions":[{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Shao-Yong Lu","raw_affiliation_strings":["Department of Chemistry, Zhejiang University, Hangzhou, Zhejiang 310027, China","Department of Chemistry, Zhejiang University, Hangzhou, Zhejiang 310027, China;"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Zhejiang University, Hangzhou, Zhejiang 310027, China","institution_ids":["https://openalex.org/I76130692"]},{"raw_affiliation_string":"Department of Chemistry, Zhejiang University, Hangzhou, Zhejiang 310027, China;","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5073780764","display_name":"Yong\u2010Jun Jiang","orcid":"https://orcid.org/0000-0002-2008-0103"},"institutions":[{"id":"https://openalex.org/I159389169","display_name":"Ningbo University of Technology","ror":"https://ror.org/037dym702","country_code":"CN","type":"education","lineage":["https://openalex.org/I159389169"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yong-Jun Jiang","raw_affiliation_strings":["Key Laboratory for Molecular Design and Nutrition Engineering, Ningbo Institute of Technology, Zhejiang University, Ningbo 315104, China"],"affiliations":[{"raw_affiliation_string":"Key Laboratory for Molecular Design and Nutrition Engineering, Ningbo Institute of Technology, Zhejiang University, Ningbo 315104, China","institution_ids":["https://openalex.org/I159389169"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5072077831","display_name":"Jian\u2010Wei Zou","orcid":"https://orcid.org/0000-0001-7727-768X"},"institutions":[{"id":"https://openalex.org/I159389169","display_name":"Ningbo University of Technology","ror":"https://ror.org/037dym702","country_code":"CN","type":"education","lineage":["https://openalex.org/I159389169"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jian-Wei Zou","raw_affiliation_strings":["Key Laboratory for Molecular Design and Nutrition Engineering, Ningbo Institute of Technology, Zhejiang University, Ningbo 315104, China"],"affiliations":[{"raw_affiliation_string":"Key Laboratory for Molecular Design and Nutrition Engineering, Ningbo Institute of Technology, Zhejiang University, Ningbo 315104, China","institution_ids":["https://openalex.org/I159389169"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5102232690","display_name":"Tianxing Wu","orcid":"https://orcid.org/0000-0001-7345-0254"},"institutions":[{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Tian-Xing Wu","raw_affiliation_strings":["Department of Chemistry, Zhejiang University, Hangzhou, Zhejiang 310027, China","Department of Chemistry, Zhejiang University, Hangzhou, Zhejiang 310027, China;"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Zhejiang University, Hangzhou, Zhejiang 310027, China","institution_ids":["https://openalex.org/I76130692"]},{"raw_affiliation_string":"Department of Chemistry, Zhejiang University, Hangzhou, Zhejiang 310027, China;","institution_ids":["https://openalex.org/I76130692"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5049338114"],"corresponding_institution_ids":["https://openalex.org/I76130692"],"apc_list":null,"apc_paid":null,"fwci":2.3452,"has_fulltext":false,"cited_by_count":31,"citation_normalized_percentile":{"value":0.88374648,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"51","issue":"5","first_page":"1025","last_page":"1036"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10929","display_name":"Wnt/\u03b2-catenin signaling in development and cancer","score":0.9998000264167786,"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/T10929","display_name":"Wnt/\u03b2-catenin signaling in development and cancer","score":0.9998000264167786,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.996999979019165,"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/T10521","display_name":"RNA and protein synthesis mechanisms","score":0.9937000274658203,"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/phosphorylation","display_name":"Phosphorylation","score":0.8273209929466248},{"id":"https://openalex.org/keywords/gsk-3","display_name":"GSK-3","score":0.7021912932395935},{"id":"https://openalex.org/keywords/serine","display_name":"Serine","score":0.6505351066589355},{"id":"https://openalex.org/keywords/kinase","display_name":"Kinase","score":0.5336965322494507},{"id":"https://openalex.org/keywords/atp-synthase","display_name":"ATP synthase","score":0.47847244143486023},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.4424903988838196},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.4311855733394623},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.4106302559375763},{"id":"https://openalex.org/keywords/adenosine-triphosphate","display_name":"Adenosine triphosphate","score":0.410083144903183},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.39148885011672974},{"id":"https://openalex.org/keywords/biophysics","display_name":"Biophysics","score":0.34017130732536316},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.26217976212501526}],"concepts":[{"id":"https://openalex.org/C11960822","wikidata":"https://www.wikidata.org/wiki/Q242736","display_name":"Phosphorylation","level":2,"score":0.8273209929466248},{"id":"https://openalex.org/C182996813","wikidata":"https://www.wikidata.org/wiki/Q910847","display_name":"GSK-3","level":3,"score":0.7021912932395935},{"id":"https://openalex.org/C2776414213","wikidata":"https://www.wikidata.org/wiki/Q183290","display_name":"Serine","level":3,"score":0.6505351066589355},{"id":"https://openalex.org/C184235292","wikidata":"https://www.wikidata.org/wiki/Q421851","display_name":"Kinase","level":2,"score":0.5336965322494507},{"id":"https://openalex.org/C112243037","wikidata":"https://www.wikidata.org/wiki/Q22327117","display_name":"ATP synthase","level":3,"score":0.47847244143486023},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.4424903988838196},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.4311855733394623},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.4106302559375763},{"id":"https://openalex.org/C2779564974","wikidata":"https://www.wikidata.org/wiki/Q80863","display_name":"Adenosine triphosphate","level":2,"score":0.410083144903183},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.39148885011672974},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.34017130732536316},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.26217976212501526},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000071679","descriptor_name":"Glycogen Synthase Kinase 3 beta","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000071679","descriptor_name":"Glycogen Synthase Kinase 3 beta","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000071679","descriptor_name":"Glycogen Synthase Kinase 3 beta","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000255","descriptor_name":"Adenosine Triphosphate","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000255","descriptor_name":"Adenosine Triphosphate","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000255","descriptor_name":"Adenosine Triphosphate","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006006","descriptor_name":"Glycogen Synthase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006006","descriptor_name":"Glycogen Synthase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006006","descriptor_name":"Glycogen Synthase","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D007700","descriptor_name":"Kinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007700","descriptor_name":"Kinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007700","descriptor_name":"Kinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010766","descriptor_name":"Phosphorylation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010766","descriptor_name":"Phosphorylation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010766","descriptor_name":"Phosphorylation","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":"D012694","descriptor_name":"Serine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012694","descriptor_name":"Serine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012694","descriptor_name":"Serine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013379","descriptor_name":"Substrate Specificity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013379","descriptor_name":"Substrate Specificity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013379","descriptor_name":"Substrate Specificity","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":"D017433","descriptor_name":"Protein Structure, Secondary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017433","descriptor_name":"Protein Structure, Secondary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017433","descriptor_name":"Protein Structure, Secondary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020816","descriptor_name":"Amino Acid Motifs","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020816","descriptor_name":"Amino Acid Motifs","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020816","descriptor_name":"Amino Acid Motifs","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D038362","descriptor_name":"Glycogen Synthase Kinase 3","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D038362","descriptor_name":"Glycogen Synthase Kinase 3","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D038362","descriptor_name":"Glycogen Synthase Kinase 3","qualifier_ui":"Q000737","qualifier_name":"chemistry","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}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci100493j","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci100493j","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:21495724","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/21495724","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":[{"display_name":"Clean water and sanitation","id":"https://metadata.un.org/sdg/6","score":0.46000000834465027}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":51,"referenced_works":["https://openalex.org/W659542736","https://openalex.org/W1496316111","https://openalex.org/W1833591189","https://openalex.org/W1857109061","https://openalex.org/W1970103851","https://openalex.org/W1975580333","https://openalex.org/W1976499671","https://openalex.org/W1979504859","https://openalex.org/W1990347893","https://openalex.org/W1995042830","https://openalex.org/W1997835441","https://openalex.org/W1998275863","https://openalex.org/W2010559189","https://openalex.org/W2014772558","https://openalex.org/W2015956088","https://openalex.org/W2017592134","https://openalex.org/W2022688661","https://openalex.org/W2023245036","https://openalex.org/W2030205108","https://openalex.org/W2030745686","https://openalex.org/W2031659772","https://openalex.org/W2036096116","https://openalex.org/W2039781258","https://openalex.org/W2043794217","https://openalex.org/W2045810776","https://openalex.org/W2057664120","https://openalex.org/W2062934426","https://openalex.org/W2066497759","https://openalex.org/W2067174909","https://openalex.org/W2067471692","https://openalex.org/W2069123478","https://openalex.org/W2069668083","https://openalex.org/W2071154296","https://openalex.org/W2076790509","https://openalex.org/W2092531289","https://openalex.org/W2094087249","https://openalex.org/W2105103540","https://openalex.org/W2106140689","https://openalex.org/W2118729125","https://openalex.org/W2119392004","https://openalex.org/W2121745326","https://openalex.org/W2124924252","https://openalex.org/W2132262459","https://openalex.org/W2135233376","https://openalex.org/W2142493853","https://openalex.org/W2144017229","https://openalex.org/W2149154780","https://openalex.org/W2155836103","https://openalex.org/W2160003033","https://openalex.org/W4293242696","https://openalex.org/W4376849538"],"related_works":["https://openalex.org/W1486477748","https://openalex.org/W1988836147","https://openalex.org/W3160080178","https://openalex.org/W3203602801","https://openalex.org/W2321482861","https://openalex.org/W1981947798","https://openalex.org/W3152396935","https://openalex.org/W1604990623","https://openalex.org/W4385781608","https://openalex.org/W3158746188"],"abstract_inverted_index":{"Substrate":[0],"specificity":[1,26],"of":[2,6,14,30,76,80,126,143,158,209,221],"protein":[3],"kinases":[4],"is":[5,55,65,91,117,162],"fundamental":[7],"importance":[8],"for":[9,190,227],"the":[10,34,42,45,49,56,77,84,109,112,127,135,140,156,165,170,178,185,197,202,206,210,218,224,230,234],"integrity":[11],"and":[12,83,97,102,129,213,216],"fidelity":[13],"signaling":[15],"pathways.":[16],"Glycogen":[17],"synthase":[18,87],"kinase":[19],"3\u03b2":[20],"(GSK3\u03b2)":[21],"has":[22],"a":[23,72,94],"unique":[24],"substrate":[25,43,113],"that":[27,155,189],"prefers":[28],"phosphorylation":[29,58,62,115,183,193],"its":[31],"substrates":[32],"at":[33,44],"P+4":[35,141],"serine":[36,47,142,220],"before":[37],"it":[38],"can":[39],"further":[40],"phosphorylate":[41],"P0":[46,219],"in":[48,134,164,184,201,223],"canonical":[50],"motif":[51],"SXXXS(p),":[52],"where":[53],"S(p)":[54],"primed":[57,114,182],"site.":[59],"The":[60],"detailed":[61],"mechanism,":[63],"however,":[64],"not":[66],"clearly":[67],"understood.":[68],"In":[69,145],"this":[70],"study,":[71],"three-dimensional":[73],"(3D)":[74],"model":[75],"ternary":[78],"complex":[79,187],"GSK3\u03b2,":[81],"ATP,":[82],"phosphorylated":[85],"glycogen":[86],"(pGS),":[88],"termed":[89],"GSK3\u03b2/ATP/pGS,":[90],"constructed":[92],"using":[93],"hierarchical":[95],"approach":[96],"by":[98],"integrating":[99],"molecular":[100,103],"modeling":[101],"dynamics":[104],"(MD)":[105],"simulations.":[106],"Based":[107],"on":[108],"3D":[110],"model,":[111],"mechanism":[116],"investigated":[118],"via":[119],"two":[120],"12":[121],"ns":[122],"comparative":[123],"MD":[124],"simulations":[125],"GSK3\u03b2/ATP/pGS":[128,203],"GSK3\u03b2/ATP/GS":[130,186],"systems,":[131],"which":[132],"differ":[133],"phosphate":[136,200],"group":[137],"bound":[138],"to":[139,160,195],"GS.":[144],"agreement":[146],"with":[147,169,177,229],"structural":[148],"analysis,":[149],"computed":[150],"binding":[151,157],"free":[152],"energies":[153],"reveal":[154],"pGS":[159,198,222],"GSK3\u03b2":[161,211],"favored":[163],"prephosphorylated":[166],"state":[167],"compared":[168],"GS":[171],"native":[172],"state.":[173],"More":[174],"importantly,":[175],"comparison":[176],"system":[179,204],"simulated":[180],"without":[181],"shows":[188],"an":[191],"optimal":[192],"reaction":[194],"occur,":[196],"priming":[199],"optimizes":[205],"proper":[207],"orientation":[208],"N-":[212],"C-terminal":[214],"domains":[215],"clamps":[217],"appropriate":[225],"configuration":[226],"interaction":[228],"ATP":[231],"\u03b3-phosphate":[232],"within":[233],"catalytic":[235],"groove.":[236]},"counts_by_year":[{"year":2021,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":5},{"year":2014,"cited_by_count":6},{"year":2013,"cited_by_count":7},{"year":2012,"cited_by_count":3}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
